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Information for Participants

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Welcome to SDG2011

For this year’s edition of the annual meeting of the Spectroscopy and Dynamics Group we are pleased

to announce that we have 109 participants from 26 different academic institutions. In addition to our

six invited speakers, we have 20 contributed talks and a total of 47 poster presentations.

General Information

Lectures

All lectures will be held in the Cairn Auditorium of the recently opened Heriot-Watt Postgraduate

Centre. A plan of the building is included on page 3 and the campus location is clearly marked on the

map on page 4.

Internet Access

Free wireless internet is provided in the Postgraduate Centre where the meeting will be held. Login

information is provided on a separate sheet during registration. Unfortunately, for the duration of the

meeting, wireless internet access will be unavailable in the accommodation block. Free plug-in

internet is available however (no password is required). To access this you need an Ethernet cable. If

you do not have one with you, they are available in the Heriot-Watt Student Shop.

Student Shop

The student shop is located on the ground floor of the Hugh Nisbet building, the location of which is

clearly marked on the campus map on page 9. Credit/Debit card and Cashback facilities are available.

If you require an Ethernet cable for internet access in the accommodation block, they are on sale here

for about £3. During SDG2011 the opening hours are 09:00 – 15:00.

Meals

Breakfast will be served in the main university dining hall, which is situated on the first floor of the

Hugh Nisbet building (the location of which is marked on the map on page 4). Please note that your

name badge is also your meal ticket so please ensure you are wearing it – otherwise you may be

charged for your food. Buffet lunches will be served on the top floor of the Postgraduate Centre.

Evening meals will be in the College Lounge, which is on the top floor of the Hugh Nisbet building.

Cash Machines & Banking

A branch of the Royal Bank of Scotland (RBS) is located on the ground floor of the Hugh Nisbet

building (next to the Student Shop). This is open Monday to Friday between 09:15 and 16:45. There is

also a cash machine here that is available 24 hrs. Cash machines are also located outside the main

university entrance and in the Student’s Union building. Please note that the cash machine outside

RBS provides free withdrawals for those holding accounts with most major UK banks, whereas they

are likely to incur a small charge for using the other machines on campus.

Check Out

All participants should ensure they have checked out of their rooms by 10:00 am on Friday 7th

(apart

from those who have arranged an extended stay). Keys must be handed back to the main reception.

Please note that there is a free left luggage service provided by the main reception for those with

flights/trains etc departing much later in the day.

Departing Heriot-Watt

Taxis may be ordered from the front desk of the main university reception using the free telephone

service. Any participants who need boarding passes for their return flights printed in advance should

e-mail the relevant document to either Dave Townsend or Matt Costen as far in advance as possible.

(See the full list of participants on page 16 for e-mail addresses)

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Emergencies

Campus security may be contacted by dialling 2222 from any campus phone. On an external phone

the number is 0131 451 3500. There are also red phones located throughout the campus that provide

a direct line to security. In the event of a serious incident, the emergency services (police, fire and

ambulance) may be contacted by dialling 999 from any phone. A doctor’s surgery is situated on

campus close to the James Watt Centre near the main reception. The surgery is open between 08.30

and 18.00. Outside of surgery hours please contact NHS 24 on 08454 242 424 for (non emergency)

assistance. If you have any other emergency situations that you require assistance with, then you

should contact Dave Townsend on 07779 541 538 or Matt Costen on 07773 700 698.

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Postgraduate Centre

Hugh Nisbet Building

Robert Bryson Hall

Leonard Horner Hall

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Programme

Wednesday 5 th January

16:00 – 19:00

Arrival and Collection of Registration Materials (Heriot-Watt main reception) The bar in the College Lounge will be open from 17:00

18:30 – 19:30

Dinner (College Lounge, top floor of Hugh Nisbet building)

Session 1 Chair: Ken McKendrick (Heriot-Watt University)

19:30 – 19:35

Welcome and Opening Remarks Cairn Auditorium, Heriot-Watt Postgraduate Centre This will be the venue for all lectures during SDG2011

19:35 – 20:25 Helen Margolis (National Physical Laboratory) Spectroscopic applications of femtosecond optical frequency combs

20:25 – 21:15

Andrew Orr-Ewing (University of Bristol) Cavity enhanced methods for absorption spectroscopy

21:15 – 00:00

Bar open (‘Element’ on the ground floor of the Hugh Nisbet building)

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Thursday 6 th January

07:30 – 08:45 Breakfast (Main dining hall, middle floor of Hugh Nisbet Building)

Session 2 Chair: Samuel Eden (The Open University)

09:00 – 09:50

Jochen Küpper (Center for Free Electron Laser Science, DESY, Hamburg) Manipulating the motion of large molecules

09:50 – 10:10

Lee Harper (University of Oxford) Progress towards ion-molecule cold chemistry with Stark decelerated molecules and laser-cooled ions

10:10 – 10:30

Chris Calvert (Queen's University Belfast) Femtosecond studies of molecular fragmentation in a linear ion trap: A platform for biomolecular mass spectrometry

10:30 – 10:50

Roman Spesyvtsev (University College London) Femtosecond relaxation dynamics of small organic molecules: DABCO and benzene

10:50 – 11:20 Tea/Coffee (Foyer of Postgraduate Centre)

Session 3 Chair: Sven Koehler (University of Manchester)

11:20 – 11:40

Christopher Rennick (University of British Columbia) Dissociative recombination in a molecular ultracold plasma

11:40 – 12:00

Kerry King (Heriot-Watt University) Collision dynamics and reactive uptake of OH radicals at liquid surfaces of atmospheric interest

12:00 – 12:20

Shengfu Yang (University of Leicester) Ion-molecule reactions in helium nanodroplets: The effect of co-dopants on water cluster ion formation

12:20 – 12:40

Rebecca Rose (University of Bristol) Vibrationally quantum-state-specific dynamics of the CN+RH → HCN+R reaction in solution

12:40 – 13:30

Lunch (Top floor of Postgraduate Centre)

Session 4 Chair: Michael Hippler (University of Sheffield)

13:30 – 14:20

Stuart Mackenzie (University of Oxford) Spectroscopy and dynamics of isolated size-selected metal clusters

14:20 – 14:40

Dimitrios Zaouris (University of Bristol) UV photodissociation of iodides studied by velocity map imaging

14:40 – 15:00

Ruth Livingstone (Heriot-Watt University) Ultrafast molecular dynamics of model biological systems

15:00 – 15:20

Andreas Wenge (Universität Regensburg) News on the photodissociation dynamics of NO2: A study by means of 3D-REMPI spectroscopy

15:20 – 15:40

Olaf Johansson (University of Edinburgh) Angle resolved fs photoelectron spectroscopy of fullerenes

15:45 – 18:30

Poster Session Foyer of Postgraduate Centre Tea and coffee will be served between 15:45 and 16:30 The SDG AGM will be held in room 3.05 of the Postgraduate Centre at 18:00

19:00 – 20:30

Dinner (College Lounge)

20:30 – 00:00

Annual SDG quiz (‘Element’ on the ground floor of the Hugh Nisbet building)

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Friday 7 th January

07:30 – 08:45 Breakfast (Main dining hall, middle floor of Hugh Nisbet Building)

Session 5 Chair: Stefan Willitsch (University of Basel)

09:00 – 09:50

Hazel Cox (University of Sussex) Excited states of metal-ligand complexes using TDDFT

09:50 – 10:10

Daniel Taylor (Heriot-Watt University) Electronic structure and spectroscopy of TiO2 nano-clusters

10:10 – 10:30

Steven Daly (University of Nottingham) The effect of clustering on photoelectron circular dichroism

10:30 – 10:50

Jessica Lockyear (University College London) Bond-forming reactions of dications studied with a position-sensitive coincidence technique

10:50 – 11:20 Tea/Coffee (Foyer of Postgraduate Centre)

Session 6 Chair: Trevor Sears (Stony Brook University)

11:20 – 11:40

Grant Ritchie (University of Oxford) Microparticle dynamics in tailored light fields

11:40 – 12:00

Scott Sanders (Durham University) CeLIF: Cavity-enhanced laser induced fluorescence

12:00 – 12:20

Susanna Stephens (University of Bristol) Development of a chirped pulsed Fourier-transform microwave spectrometer and spectral analysis of CF3I

12:20 – 12:40 Cathy Rushworth (University of Oxford) Cavity ring-down spectroscopy using optical fibres

12:40 – 13:30

Lunch (Top floor of Postgraduate Centre)

Session 7 Chair: Alan Sage (University of Leeds)

13:30 – 14:20

Neil Hunt (University of Strathclyde) Ultrafast multidimensional infrared spectroscopy - method and applications

14:20 – 14:40

Alistair Green (University of Nottingham) Unravelling the vibrational dynamics of electronically-excited toluene

14:40 – 15:00

Daniel Horke (Durham University) Spectroscopy and Dynamics of F4-TCNQ

15:00 – 15:30 Tea/Coffee and Close of Meeting (Foyer of Postgraduate Centre)

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Poster Session

Thursday 6th

January

Foyer of Postgraduate Centre

15:45 – 18:30

Note that poster boards will be up in the foyer for the duration of the meeting and participants are

encouraged to put their posters up on the morning of the 6th

. Please attach you posters using the

Velcro tabs provided (and nothing else!)

1. A new method of performing pump-probe spectroscopy using Hadamard transforms

G. Beddard and B. Yorke

A new method of performing flash-photolysis or pump-probe experiments is proposed and

demonstrated. Instead of using a continuous beam to monitor changes caused by the pump pulse,

the probe’s intensity is encoded ‘on’ and ‘off’ in a pattern based on a Hadamard sequence. The

total intensity of the probe is measured after every excitation event and recorded. The experiment

is then repeated with the probe sequence rotated by one step in the sequence until the original

sequence is again produced. To produce the transient signal the vector containing all the

integrated probe signals is transformed using a matrix based on the pattern encoded onto the

probe. This method removes the need for fast detecting equipment as the time resolution is

determined by the on-off pulse duration of the probe.

2. Tailoring two-photon absorption in porphyrinic chromophores

L. T. Bergendahl and M. J. Paterson

Because of a great variety of applications there has been considerable research effort devoted to

the design of molecules having strong two-photon absorption response. Here it is described how

advanced computation of this non-linear optical process is able to contribute by detailing

molecular features that allow one to tune molecules to have desired properties.

3. Superfluid helium droplets: A new tool for the synthesis of core-shell nanoparticles

A. Boatwright

To date, the focus of work around the world using helium nanodroplets has been on the study of

small molecules and clusters. However, the unique properties of superfluid helium droplets offer

new possibilities beyond the traditional Physical Chemistry community, e.g., synthesis of novel

core-shell nanoparticles by adding dopants to helium droplets one by one. In particular the

sequential addition of pick-up material provides a potential route to core-shell nanoparticles with

almost limitless variety of compositions. Thus it is now possible to conceive of novel core-shell

combinations which cannot be realised by any conventional ‘wet’ chemical route, and this is to be

explored in our new research programme.

4. Symmetry-related 57

Fe Mössbauer microscopic electric-field-gradient tensors

J. Bull and W. Craighead Tennant

When a Mössbauer-active 57

Fe nucleus embedded in a single crystal has lower point symmetry

than the host unit cell, several symmetry-related microscopic sites can contribute spectral

intensity to the same macroscopic quadrupole doublet. Methodology has been developed

assuming anisotropic Lamb-Mössbauer factors, and experiments performed on two prototypical

ferrous high-spin species in order to resolve microscopic contributions.

5. Femtosecond studies of molecular fragmentation in a linear ion trap: A platform for biomolecular

mass spectrometry

C. R. Calvert, O. Kelly, M. J. Duffy, L. Belshaw, R. B. King and J. B. Greenwood

Intense femtosecond laser pulses provide powerful, tunable tools for ionisation and fragmentation

studies of molecular targets. Using such pulses in combination with our linear electrostatic ion

trap, KEIRA, we introduce a novel method for high-resolution mass spectrometry. By coupling this

technique to schemes for creating biomolecules in the gas-phase, we create a platform for future

studies of biomolecular fragmentation dynamics.

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6. Ultrafast hydrogen imaging of protonated tryptophan

A. S. Chatterley, J. R. R. Verlet and V. G. Stavros

The excited states of protonated gas phase tryptophan will be explored using time resolved

hydrogen imaging. TrpH+ is introduced into the gas phase using electrospray ionisation. A

hydrogen atom is then dissociated by a 200 nm laser pulse. The hydrogen is probed using (2+1)

REMPI and velocity map imaging to yield the dissociation energy and anisotropy. These data will

help illuminate the πσ* state in Trp, which is thought to be key to its high resistance to photo

damage in biological systems.

7. Picosecond studies of vibrational dynamics in parafluorotoluene

J. Davies, C. Withers, T. Wright and K. L. Reid

Intramolecular vibrational redistribution (IVR) has been investigated using picosecond time-

resolved photoelectron spectroscopy. IVR involves the radiationless transfer of energy from an

initially excited bright vibrational state into optically forbidden dark states. When only a few states

are coupled, IVR can be observed as quantum beating patterns in the time domain. Results for

parafluorotoluene will be presented at the meeting.

8. The formation and dissociation of small molecular ions

K. Douglas, S. D Price and M. Parkes

Ionisation of small molecules is an important process in many environments, such as plasmas and

planetary atmospheres. Accurate models of these environments require reliable data on the

formation efficiency of any ions created following ionisation. Using a time-of-flight mass

spectrometer coupled with a 2D coincidence technique we can measure for the first time

precursor specific partial ionisation cross sections. In addition, investigation of our coincidence

spectra allow us to determine the kinetic energy releases of dication dissociations, and hence

probe the electronic state energies of dications.

9. Intense field ionisation and fragmentation of allene

M. Duffy, C. R. Calvert, O. Kelly, R. B. King, L. Belshaw, I. D. Williams and J. B. Greenwood

Studies of the ionisation and fragmentation of allene (C3H4) been performed with intense

femtosecond laser pulses. Ionic fragments are analysed in a linear electrostatic ion trap that acts

as a high resolution mass spectrometer. Variation of pulse parameters, such as duration and peak

intensity, are found to dramatically influence the fragmentation pattern.

10. High Resolution Spectroscopy of Tetr-Butyl Acetate

G. Economides and B. J. Howard

FTMS of tert-butyl acetate in the region 5.5-16.5 GHz is reported. Using optimisation calculations

the A and E states of the lower energy rotamer were analysed, the rotational constants for each

state, the centrifugal constants, the constants for the internal motion and the barrier height to

rotation were also determined.

11. Nanosecond-timescale UV multiphoton ionization (MPI) processes in nucleic acid bases and

their hydrates

S. Eden, B. Barc, P. Cahillane, and N. J. Mason

MPI mass spectra of hydrated uracil clusters will be presented for the first time. Cluster ion

distributions and laser fluence dependences will be compared for different mixed complexes of

adenine, thymine, uracil, and water molecules. Interpretations relating to electronic excited state

lifetimes, relaxation mechanisms, and photo-induced chemistry will be discussed.

12. Parity dependent interference structures in the NO(X)+Ar DCS

C. Eyles and M. Brouard

Oscillatory structures within the parity conserving, fully lambda-doublet resolved differential

cross-sections (DCSs) for the collisions of NO(X)+Ar are shown to arise via interference between

trajectories impacting upon the either the flatter middle or the pointed ends of the NO molecule.

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13. Interaction of hydrogen Rydberg molecules with a silicon semiconductor surface

S. Ganeshalingam, M. S. Ford and T. P. Softley

The present research work focuses on the interaction of H2 Rydberg molecule with doped silicon

semiconductor surfaces. Para H2 Rydberg states with principal quantum number n = 17 - 21 and

core rotational quantum number N+ = 2 are populated via resonant two photon VUV - UV

excitation. The nature of dopant atoms in the silicon wafer is seen to affect the ionization process

in different ways: For lower principal quantum number Rydberg states, p - type dopants are seen

to enhance the detection of ions, while as n - type dopants diminish ion detection. The surface

ionisation profiles diminished with increasing dopant concentration as a consequence of complete

electric shielding and the p - type Si surface has higher ion detectability than the n - type doped Si

surface due to the positive surface charge surrounding the dopant atoms.

14. A trajectory study of chlorine reactions using a multi-purpose specific reaction parameter

method

S. J. Greaves, R. A. Rose, F. Abou-Chahine, D. R. Glowacki, D. Troya and A. J. Orr-Ewing

A specific reaction parameter (SRP) Hamiltonian previously developed for the Cl + ethane reaction

is found to describe the potential energy surface of the related Cl + methane reaction, opening the

possibility for SRPs being used to describe families of reactions, e.g. Cl + alkane reactions.

15. Towards constructing an infra-red transient absorption setup

S. E. Greenough, R. A. Hatton and V. G. Stavros

The design and assembly of an infra-red spectrometer coupled to a boxcar integrator, to record

femtosecond transient absorption spectra of photovoltaic materials for the fabrication and

optimization of an all-carbon heterojunction solar cell, is presented. The componentry,

development of the software to drive the system and acquire data, and general progress are

reported.

16. Laser Spectroscopy of Ca(NH3)nH2

M. J. Guttridge, N. M. Tonge and A. M. Ellis

Here we report on an initial attempt to record the first electronic spectra of Ca(NH3)n clusters. This

builds upon previous work in our laboratory focusing on alkali-ammonia clusters, both using

vibrational and electronic spectroscopy. However, although Ca(NH3)n clusters are made in these

experiments, as shown by mass spectrometry, no spectra have been successfully recorded by our

photodepletion technique. However, Ca(NH3)nH2 clusters are also formed under our experimental

conditions and this cluster does show a depletion spectrum in the infrared. This spectrum is

presented here along with the results of some supporting calculations

17. Time resolved velocity map imaging of methyl radical elimination from anisole

D. Hadden and V. G. Stavros

To date H-atom elimination from small heteroaromatics has been the primary study of πσ*

mediated photodissociation in such species. Here we present, to the best of our knowledge, the

first time and energy resolved study of methyl detachment from heteroaromatic systems. The

results show a competition between an ultrafast process and a statistical component.

18. Vibrational spectroscopy of platinum cluster complexes

D. J. Harding, C. Kerpal, G. Meijer, D. M. Rayner and A. Fielicke

Infrared multiplephoton dissociation spectroscopy in the range 100 to 2000 cm-1

is used to probe

the structures of small platinum clusters and their complexes with atoms and molecules (H, H2 and

CH4) with the aim of elucidating the size and structure dependence of the elementary reactions

occurring during complex formation.

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19. The dissociation dynamics of fluorinated ethenes

J. Harvey, A. Bodi and R. P. Tuckett

Three fluorinated ethenes, monofluoroethene, 1,1-difluoroethene and trifluoroethene were

studied using the resident imaging photoelectron photoion coincidence iPEPICO apparatus at the

X04DB beamline, the Swiss Light Source, in an attempt to gain insight into their complex

dissociation dynamics.

20. Quantum-chemical study and FTIR jet spectroscopy of CHCl3–NH3 association in the gas phase

M. Hippler, S. Hesse and M. A. Suhm

High level ab initio quantum chemical calculations have been performed on the association of

chloroform with ammonia in the gas phase and compared to direct absorption infrared spectra at

very low temperatures.

21. Microfluidics applications of cavity ring-down spectroscopy

D. James, C. Rushworth and C. Vallance

Cavity ring-down spectroscopy is a highly sensitive analytical technique commonly used to

measure absorptions of trace gases. Using a loop of optical fibre as the cavity allows for the

analysis of picolitre liquid samples, with applications in lab-on-a-chip technology including reaction

monitoring and environmental sensing.

22. Measuring molecular dynamics in solution with ultrafast 2D-IR spectroscopy

R. Kania, S. Kaziannis and N. T. Hunt

We report on the development of collinear Fourier Transform 2D-IR spectroscopy and make

comparisons with frequency domain techniques. Applications of 2D-IR methods to investigate

fluxional dynamics of Fe3(CO)12 in solution and vibrational coupling of CO and CN ligands in

hydrogenase enzyme model compounds are also described.

23. High speed spectroscopy for transient gas sample characterisation

A. King

Abstract not submitted

24. The NO(X 2ΠΠΠΠ)-Kr complex: A combined microwave spectroscopy and quantum study

S. Marinakis and B. J. Howard

The lower bound states of the krypton-nitric oxide (Kr-NO) open-shell van der Waals complex have

been studied using Fourier Transform Microwave Spectroscopy (FTMS) and bound calculations

based on a recent coupled-cluster [CCSD(T)] ab initio potential energy surface (PES).

25. The scalar and vector correlations of molecular collisions using frequency modulated

spectroscopy

S. J. McGurk, M. L. Costen and K. G. McKendrick

Frequency modulated spectroscopy (FMS) is employed to investigate the post-collisional

behaviour of state-selected CN(A2Π) and help reveal the underlying scalar and vector correlations

by means of rotational energy transfer (RET), elastic depolarization and polarization transfer

studies. Such measurements are sought after with reference to recent experimental and

theoretical advances on the collisional evolution of related open-shell species.

26. The detection of trace concentrations of helium and argon in gas mixtures by laser-induced

breakdown spectroscopy

E. D. McNaghten, B. C Griffiths, A. Whitehouse and S. Palanco

This poster will describe the first demonstration of the detection of trace concentrations of helium

and argon in binary and ternary gas mixtures with nitrogen by laser-induced breakdown

spectroscopy. Analytical data will be rpresented.

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27. High resolution photoelectron spectra and non-cylindrically symmetric photoelectron angular

distributions from velocity map images

J. Midgley and K. L. Reid

Slow Electron Velocity Imaging (SEVI) is a variant of Velocity Map Imaging (VMI) in which a two

colour ionization scheme is used in order to achieve a significantly improved resolution.

Photoelectron spectra of para-fluorotoluene (PFT) have been measured with typical linewidths

of ~ 5 cm-1

. Non-cylindrically symmetric photoelectron angular distributions are found using a

tomographical reconstruction technique.

28. Development of a new photoelectron spectroscopy instrument combining an electrospray ion

source and photoelectron imaging

C. Mooney, A. R. McKay, M. E. Sanz, R. S. Minns, E. Gill and H. H. Fielding

A new apparatus has been constructed that combines electrospray ionisation with a quadrupole

mass-filter, hexapole ion-trap and velocity-map imaging. The purpose is to record photoelectron

images of isolated chromophore anions. To demonstrate the capability of our instrument we have

recorded the photodetachment spectra of isolated deprotonated phenol and indole anions. To our

knowledge, this is the first time that the photodetachment energy of the deprotonated indole

anion has been recorded.

29. Double ionisation of sulphur tetrafluoride

M. A. Parkes, K. M. Douglas and S. D. Price

Sulphur tetrafluoride is a stable radical and an important component of technological plasmas

whose behaviour upon photoionisation is almost completely unstudied. This poster reports an

initial study of the double ionisation of sulphur tetrafluoride in the 30 - 100 eV photon range.

30. Progress towards studying low temperature chemical collisions with state-selected neutral

molecules and ion Coulomb crystals

L. Pollum, L. Harper, K. S. Twyman, J. M. Oldham, A. D. Gingell, M. T. Bell and T. P. Softley

We report progress towards studying ion-molecule reactions using trapped laser-cooled ions in

combination with two different sources of cold neutral molecules. A Stark decelerator beamline is

used to produce tunable-energy packets of quantum state selected cold polar molecules which are

focussed into the ion trap. In another experiment, helium buffer gas at 4 K is used to prepare cold

effusive molecular beams to load an electrostatic velocity selector.

31. Photodissociation dynamics of fluorinated self-assembled monolayers

M. Reid and S. Koehler

The velocity map imaging technique will be used to yield images of fragments resulting from the

photodissociation of surfaces. Specifically we are using fluorinated self-assembled-monolayers due

to their well defined structure and ability to act as models for (in this case fluorinated) polymer

systems.

32. Dissociative recombination in a molecular ultracold plasma

C. J. Rennick, J. Ortega-Arroyo, P. Godin, L. Fu, N. Saquet, J. P. Morrison and E. R. Grant

We excite nitric oxide entrained in a molecular to high Rydberg states lying below the lowest

ionization limit. This dense collection of molecules ionize spontaneously, forming a plasma of NO+

ions and free electrons trapped by the potential well formed by a small excess of positive charge.

The plasma travels with the velocity of the molecular beam through the field-free region of an

electron spectrometer for a variable distance before detection. In this way we can gauge the

expansion and decay of the plasma as a function of time. The expansion rate is well represented

by a plasma model with an electron temperature of 5 K. Decay of the plasma can occur by

dissociative recombination of NO+ cations and electrons, and electron evaporation. The

recombination rate is second-order in electron density, with a rate coefficient that lies close to the

theoretical value for nitric oxide dissociative recombination at our electron temperature.

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33. Transient studies of chemical processes FTIR emission spectroscopy

G. Richmond, J. Few, S. Gowrie, G. Ritchie and G. Hancock

Time resolved Fourier Transform Infrared (FTIR) emission spectroscopy has been employed in the

study of collisional quenching of electronically excited A2Σ+ state of nitric oxide, revealing the

nascent product state vibrational distribution. A range of collision partners were studied, and

show that the quenching mechanism is strongly collision partner dependent, proceeding in some

cases via collisional dissociation of the quencher.

34. H-atom elimination via ππππσσσσ* states in N-containing heterocyclic aromatics

G. M. Roberts, C. Williams, D. Hadden and V. G. Stavros

The related N-atom containing aromatics pyrrole, imidazole, and pyrazole play a vital role as

fundamental molecular units in numerous biological systems, such as amino acids and DNA bases.

Here we specifically focus on pyrazole and present evidence for ultrafast H-atom elimination

following photoexcitation at 200 nm (6.2 eV), via the repulsive πσ* state along the N-H bond co-

ordinate, using femtosecond time-resolved velocity map ion imaging.

35. Photostop - stopping and trapping of molecules by photodissociation

A. M. Roland, A. Trottier, D. Carty, W. Doherty, M. Bell, T. P. Softley and E. Wrede

The photostop technique uses photodissociation to produce cold atomic or molecular fragments

from precursor molecules seeded in a molecular beam. Results are presented for the production

of cold NO from NO2, and Br from Br2. Current development of the experiment is discussed.

36. Frequency comb stabilized diode laser spectroscopy

T. Sears

We report measurements of self- and nitrogen- pressure broadening of the P(11) line in the ν1 + ν3

combination band of acetylene at 195 739.649 513(8) GHz by absorption of radiation emitted by

an extended cavity diode laser referenced to a femtosecond frequency comb. Broadening, shift

and narrowing parameters were determined at 296 K. In units of cm-1

/atm., we find 0.156283(60),

-0.011719(59) and 0.0527(14) for the acetylene self-broadening, shift and narrowing, and

0.0951716(87), -0.0092639(48) and 0.03057(45), respectively for the nitrogen gas parameters. The

uncertainties are expressed as one standard deviation (in parenthesis) in units of the last digit

reported. These parameters are 2-3 orders of magnitude more precise than those reported in

previous measurements.

37. Bimolecular reactions in helium droplets activated by the charge transfer process

B. Shepperson

Helium droplets have been used to form molecular ions by charge transfer ionization of molecular

species. The electron impact ionization of a doped helium droplet initially produces He+ ions which

subsequently transfer their charge to a dopant molecule. In this study N2, H2, CO and O2 were co-

embedded inside the droplet. We have found that charge transfer from He+ can lead to chemical

reactions between two dopant molecules and form molecular ions. From a combination of the

listed diatomic molecules, important atmospheric species, such as NH3+, CO2

+ and NOx

+ (x = 1, 2)

have been observed in the form of ionic products.

38. Interaction of Rydberg hydrogen atoms with metal surfaces

E. So and T. P. Softley

When close to a metal surface (~4n2) the weakly bound electron of a Rydberg state can be

transferred into the conduction band of the metal. In this poster, we present some recent

experimental results of the charge transfer of Rydberg hydrogen atoms with a gold surface. The

effects of Rydberg orbital size, collisional velocities, and polarisation with respect to the surface on

the ionisation dynamics are investigated. Classical and quantum wave-packet calculations

modelling these ionisation behaviours are also presented.

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39. Investigating the excited electronic states of BaOH via laser spectroscopy and ab initio

calculation

J. D. Tandy, J.-G. Wang, P. F. Bernath and J. Liévin

Two bands for the A'-X transitions of BaOH and BaOD have been rotationally analyzed using high-

resolution V-type optical-optical double resonance spectroscopy. Measured rotational lines have

been assigned and rotational and fine structure parameters determined through a combined least-

squares fit with the millimeter-wave pure rotational data of the X state. Ab initio calculations have

been carried out to further understand the nature of the BaOH excited states. The D', D, C, B, A,

A' and X states have been optimised with a state averaged calculation using the MolPro software.

Calculated vertical term energies show relatively good agreement with existing optical data.

40. Construction of a miniature crossed-molecular beam machine to image inelastic and reactive

scattering

O. Tkac, S. J. Greaves and A. J. Orr-Ewing

Insight into construction of a miniature crossed-molecular beam machine with velocity map

imaging detection will be presented. This instrument provides an improved capability to study

bimolecular scattering with high kinetic energy resolution. One of the reactions that will be

studied in future is Cl with neopentane (C5H12); therefore, a preliminary ab-initio calculation of this

reaction will be presented.

41. High-resolution thermochemistry of fragment cations of fluorinated and chlorinated methane

molecules: Results from the imaging PEPICO apparatus at the Swiss Light Source

J. Harvey, R. P. Tuckett and A. Bodi

We have recorded the first and second fragment ions, corresponding to cleavage of the weakest

and second-weakest bonds, following VUV photodissociative ionisation of five halogenated

methane molecules: CH3Cl, CH2Cl2, CHCl3, CH3F and CH2F2. Measurements are made at the VUV

beamline of the Swiss Light Source in the range 10-15 eV with a resolution approaching 0.001 eV

(or 8 cm-1

). From an accurate determination of the energy at which the parent ion disappears

completely, we determine the enthalpy of the corresponding unimolecular reaction at 0 K, and

hence the 0 K enthalpy of formation of the fragment cation. In principle, this technique allows the

determination of enthalpies of formation of radical cations to an accuracy approaching 0.1 kJ

mol-1

.

42. Microwave spectra and structures of H2O-CuCl and H2O-AgCl

N. Walker, V. A. Mikhailov, F. J. Roberts, S. L. Stephens, S. J. Harris, D. P. Tew, J. N. Harvey and A. C.

Legon

Pure rotational spectra of H2O-CuCl and H2O-AgCl have been measured and analysed to determine

precise structural parameters. In each case, the heavy atoms are collinear while the local C2 axis of

the water molecule intersects the axis defined by the heavy atoms to define an angle. Each

molecule undergoes rapid inversion between two equivalent structures where this angle has equal

magnitude but opposite sign.

43. Multiple ammonia-halide clusters: Anions and proton transfer

A. Whiteside, M. Gutowski and J. Simons

Changes in electronic structure can trigger chemical processes. A simple example is dissociative

electron attachment, where the attachment of an electron causes bond dissociation and

fragmentation. More subtle processes are possible, though. An area of particular practical interest

is the initiation of proton transfer across a hydrogen bond by the movement of an electron in a

system. This proton-coupled electron transfer (PCET) is important in charge transfer and catalysis.

Tautomerisations driven by electron binding have a particular practical importance in the

interactions of nucleic acid bases with additional electrons. In this poster we summarise some of

our recent research into proton transfer in the hydrogen-bonded NH3HX system (X=halogen)

triggered by the weak binding and consequent stabilisation of an extra electron by the system’s

dipole. This includes material published as Eustis et al., Science, (2008), 319, 936; and Eustis et al.,

J. Phys. Chem. A, (2010), 114, 1357.

15

44. Improved detection sensitivity with cavity enhanced laser induced fluorescence

O. Willis, S. Sanders, H. Nahler and E. Wrede

This poster accompanies the talk from Scott Sanders on Cavity Enhanced Laser Induced

Fluorescence providing further details on the technique and its applications. By combining Cavity

Ring Down Spectroscopy and Laser Induced Fluorescence a new cavity based technique has been

created with the potential to overcome the shortcomings of each and improve detection

sensitivity overall.

45. State-selective preparation of translationally cold molecular ions in ion traps

X. Tong, A. H. Winney and S. Willitsch

We present a new method for the generation of rotationally and vibrationally state-selected,

translationally cold molecular ions in ion traps. Our technique is based on the state-selective

threshold photoionization of neutral molecules followed by sympathetic cooling of the resulting

ions with laser-cooled calcium ions. Using N2+ ions as a test system, we achieve > 90 % selectivity

in the preparation of the ground rovibrational level and state lifetimes on the order of 15 minutes

limited by collisions with background- gas molecules. Our approach opens up new perspectives for

cold quantum-controlled ion-molecule-collision studies, frequency-metrology experiments with

state-selected molecular ions and molecular-ion qubits.

46. Imaging mass spectrometry using state of the art imaging detectors

E. Wilman, L. Lipciuc, S. Gardiner and C. Vallance

We present progress towards imaging mass spectrometry. Using a standard velocity map imaging

set-up we have recorded mass spectra concurrent with dynamical data at multiple time delays

after each laser shot. We present and discuss data collected using a framing camera and an

intelligent pixel detector, and describe a purpose-built detector, currently under characterisation,

that promises a large advance in recording the complete (x,y,t) data volume available.

47. Novel applications in ion imaging technologies

B. Winter, C. Slater, M. Brouard, E. Campbell, E. Halford, A. Johnsen, S. Lucas, A. Nomerotski, C.

Vallance and W.-H. Yuen

Novel experiments in ion imaging have recently been made possible through the introduction of

fast imaging devices. Proof-of-concept experiments in the areas of imaging mass spectrometry

(IMS) and photoelectron-photoion coincidence (PEPICO) are presented. Furthermore, initial

results from a comprehensive study of the photodissociation of Cl2, with a view to measuring the

electronic angular momentum polarisation of the resultant atomic photofragments are included.

16

Full list of SDG2011 participants

Mr Fawzi A Chahine University of Bristol chfzac@bristol.ac.uk

Mr Bartlomiej Barc The Open University b.barc@open.ac.uk

Prof. Godfrey Beddard University of Leeds godfrey.beddard@chem.leeds.ac.uk

Miss Therese Bergendahl Heriot-Watt University ltb1@hw.ac.uk

Dr Adrian Boatwright University of Leicester ab582@leicester.ac.uk

Dr James Bull University of Oxford james.bull@chem.ox.ac.uk

Dr Chris Calvert Queen's University Belfast c.calvert@qub.ac.uk

Dr David Carty Durham University david.carty@durham.ac.uk

Mr Adam Chatterley Durham University a.s.chatterley@dur.ac.uk

Dr Matt Costen Heriot-Watt University m.l.costen@hw.ac.uk

Dr Hazel Cox University of Sussex h.cox@sussex.ac.uk

Mr Steven Daly University of Nottingham pcxsd1@nottingham.ac.uk

Dr Julia Davies University of Nottingham julia.davies@nottingham.ac.uk

Mr Kevin Douglas University College London k.douglas@ucl.ac.uk

Mr Martin Duffy Queen's University Belfast mduffy23@qub.ac.uk

Prof. Geoff Duxbury University of Strathclyde g.duxbury@strath.ac.uk

Mr George Economides University of Oxford george.economides@spc.ox.ac.uk

Dr Samuel Eden The Open University s.p.eden@open.ac.uk

Prof. Andrew Ellis University of Leicester andrew.ellis@le.ac.uk

Dr Chris Eyles University of Oxford chris.eyles@chem.ox.ac.uk

Mr James Fletcher University College London james.fletcher.10@ucl.ac.uk

Mr Sashikesh Ganeshalingam University of Oxford sashikesh.ganeshalingam@chem.ox.ac.uk

Mr Adrian Gardner University of Nottingham pcxamg1@nottingham.ac.uk

Dr Stuart Greaves University of Bristol s.j.greaves@bristol.ac.uk

Mr Alistair Green University of Nottingham pcxag2@nottingham.ac.uk

Mr Ed Greenough University of Warwick s.e.greenough@warwick.ac.uk

Mr Matthew Guttridge University of Leicester mjg50@le.ac.uk

Mr David Hadden University of Warwick d.hadden@warwick.ac.uk

Dr Dan Harding Fritz-Haber-Institute der Max Planck Gesellschaft harding@fhi-berlin.mpg.de

Mr Lee Harper University of Oxford lee.harper@chem.ox.ac.uk

Miss Jonelle Harvey University of Birmingham jxh428@bham.ac.uk

Mr Alexander Hermes University of Oxford alexander.hermes@chem.ox.ac.uk

Dr Michael Hippler University of Sheffield m.hippler@sheffield.ac.uk

Mr Daniel Horke Durham University d.a.horke@dur.ac.uk

Dr Neil Hunt Univeristy of Strathclyde n.hunt@phys.strath.ac.uk

Mr Dean James University of Oxford dean.james@hertford.ox.ac.uk

Dr Olof Johansson University of Edinburgh olof.johansson@ed.ac.uk

Mr Rafal Kania Univeristy of Strathclyde rafal.kania@strath.ac.uk

Mr Tolga Karsili University of Bristol tolga.karsili@bristol.ac.uk

Miss Kerry King Heriot-Watt University kk152@hw.ac.uk

Dr Adrian King AWE adrian.king@awe.co.uk

Mr Oliver Kirkby University College London o.kirkby@ucl.ac.uk

Dr Sven Koehler University of Manchester sven.koehler@manchester.ac.uk

Prof. Dr Jochen Küpper Center for Free Electron Laser Science, DESY, Hamburg jochen.kuepper@cfel.de

Mr Jason Lee University of Oxford jason.lee@chem.ox.ac.uk

Mrs Ruth Livingstone Heriot-Watt University rl83@hw.ac.uk

Miss Jessica Lockyear University College London j.lockyear@ucl.ac.uk

Dr Stuart Mackenzie University of Oxford stuart.mackenzie@chem.ox.ac.uk

Miss Sahar Mansour University of Bristol chssm@bristol.ac.uk

Dr Helen Margolis National Physical Laboratory helen.margolis@npl.co.uk

Dr Sarantos Marinakis University of Oxford sarandis.marinakis@gmail.com

Mr Stephen McGurk Heriot-Watt University sm515@hw.ac.uk

Prof. Ken McKendrick Heriot-Watt University k.g.mckendrick@hw.ac.uk

Dr Edward McNaghten AWE edward.mcnaghten@awe.co.uk

Mr Jonathan Midgley University of Nottingham pcxjm2@nottingham.ac.uk

17

Miss Rhiannon Monckton University of Manchester rhiannon.monckton-2@postgrad.manchester.ac.uk

Mr Ciarán Mooney University College London ciaran.mooney.09@ucl.ac.uk

Dr Daniel Murdock University of Bristol daniel.murdock@bristol.ac.uk

Dr Craig Murray University of Bristol craig.murray@bristol.ac.uk

Dr Hendrik Nahler Durham University n.h.nahler@durham.ac.uk

Prof. Andrew Orr-Ewing University of Bristol a.orr-ewing@bris.ac.uk

Dr Michael Parkes University College London michael.parkes@ucl.ac.uk

Dr Martin Paterson Heriot-Watt University m.j.paterson@hw.ac.uk

Dr Grant Paterson Heriot-Watt University g.paterson@hw.ac.uk

Miss Laura Pollum University of Oxford laura.pollum@wolfson.ox.ac.uk

Prof. Stephen Price University College London s.d.price@ucl.ac.uk

Prof. Katharine Reid University of Nottingham katharine.reid@nottingham.ac.uk

Mr Mike Reid University of Manchester mike.reid@postgrad.manchester.ac.uk

Dr Christopher Rennick University of British Columbia crennick@chem.ubc.ca

Dr Graham Richmond University of Oxford graham.richmond@chem.ox.ac.uk

Dr Grant Ritchie University of Oxford grant.ritchie@chem.ox.ac.uk

Mr Gareth Roberts University of Warwick g.m.roberts@warwick.ac.uk

Dr Rebecca Rose University of Bristol r.rose@bris.ac.uk

Mr Adrian Rowland Durham University a.m.rowland@durham.ac.uk

Miss Cathy Rushworth University of Oxford catherine.rushworth@chem.ox.ac.uk

Dr Alan Sage University of Leeds a.g.sage@leeds.ac.uk

Mr Scott Sanders Durham University s.e.sanders@durham.ac.uk

Prof. Trevor Sears Stony Brook University sears@bnl.gov

Mr Benjamin Shepperson University of Leicester bs71@le.ac.uk

Mr Craig Slater University of Oxford craig.slater@chem.ox.ac.uk

Mr Eric So University of Oxford eric.so@chem.ox.ac.uk

Prof. Tim Softley University of Oxford tim.softley@chem.ox.ac.uk

Mr Roman Spesyvtsev University College London uccarsp@ucl.ac.uk

Dr Vas Stavros University of Warwick v.stavros@warwick.ac.uk

Miss Susanna Stephens University of Bristol chsss@bristol.ac.uk

Mr Victor Tame-Reyes University of Nottingham pcxvmt@nottingham.ac.uk

Mr Jon Tandy University of York jdt106@york.ac.uk

Mr Daniel Taylor Heriot-Watt University djt8@hw.ac.uk

Mr James Thompson University of Nottingham pcybjoft@nottingham.ac.uk

Mr Ondrej Tkac University of Bristol ondrej.tkac@bris.ac.uk

Dr Dave Townsend Heriot-Watt University d.townsend@hw.ac.uk

Prof. Richard Tuckett University of Birmingham r.p.tuckett@bham.ac.uk

Dr Claire Vallance University of Oxford claire.vallance@chem.ox.ac.uk

Dr Jan Verlet Durham University j.r.r.verlet@durham.ac.uk

Dr Nick Walker University of Bristol nick.walker@bristol.ac.uk

Dr Derek Wann University of Edinburgh derek.wann@ed.ac.uk

Mrs Carla Waring-Kidd Heriot-Watt University cw112@hw.ac.uk

Dr Andreas Wenge Universität Regensburg andreas.wenge@chemie.uni-regensburg.de

Dr Colin Western University of Bristol c.m.western@bristol.ac.uk

Mr Alexander Whiteside Heriot-Watt University aw95@hw.ac.uk

Mr Oliver Willis Durham University o.r.willis@durham.ac.uk

Prof. Stefan Willitsch University of Basel stefan.willitsch@unibas.ch

Mr Edward Wilman University of Oxford edward.wilman@chem.ox.ac.uk

Mr Benjamin Winter University of Oxford benjamin.winter@jesus.ox.ac.uk

Mr Alexander Woodham Fritz-Haber-Institute der Max Planck Gesellschaft woodham@fhi-berlin.mpg.de

Dr Eckart Wrede Durham University eckart.wrede@durham.ac.uk

Dr Shengfu Yang University of Leicester sfy1@le.ac.uk

Mr Dimitrios Zaouris University of Bristol dimitrios.zaouris@bristol.ac.uk

18

Sponsors

We would like to thank the following companies for their generous sponsorship of SDG2011: