dec 9 2014 yunwen tao catco group department of chemistry southern methodist university local...
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![Page 1: Dec 9 2014 YUNWEN TAO CATCO Group Department of Chemistry Southern Methodist University Local Vibrational Modes: The Unique Corresponding Equivalent of](https://reader036.vdocuments.us/reader036/viewer/2022062423/56649ebd5503460f94bc663f/html5/thumbnails/1.jpg)
Dec 9 2014
YUNWEN TAO
CATCO GroupDepartment of ChemistrySouthern Methodist University
Local Vibrational Modes:The Unique Corresponding
Equivalent of Normal Vibrational Modes
SouthernMethodistUniversity
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Vibrational Spectroscopy
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IR, RAMAN
http://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC
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(Normal) Vibrational Modes
http://chemwiki.ucdavis.edu/Physical_Chemistry/Spectroscopy/Vibrational_Spectroscopy/Vibrational_Modes
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3506 cm-1 3685 cm-1 1885 cm-1
With Vibrational Frequency and Vibrational Force Constant, to describe the bond strength.
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(Normal) Vibrational Modes
http://chemwiki.ucdavis.edu/Physical_Chemistry/Spe·ctroscopy/Vibrational_Spectroscopy/Vibrational_Modes
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Normal Modes are Delocalized:1. Electronic Coupling2. Mass Coupling
Vibrational Eigenvalue Problem
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Local Vibrational Modes
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Electronic DecouplingDiagonization of Force constant Matrix
Mass Decoupling
Local Modes are extracted from the Normal Modes expressed in internal coordinates.
H
Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)
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Local Vibrational Modes
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Local Mode Vectors
Local Mode Force Constant
Local Mode Frequency
Zou W, Cremer D,THE JOURNAL OF CHEMICAL PHYSICS 137, 084114 (2012)
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Local Vibrational Modes
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Local Vibrational Modes
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Other Applications
Strongest Bonds Hydrogen Bonding
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Local Vibrational Modes
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Conclusion
Originated from IntuitionTenable in Theory
Powerful Tool
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Thanks For Your Time.
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