f3d2 energetics and interaction with v,v´=8 & f3d1 energetics and interaction with v,v´=9
DESCRIPTION
f3D2 energetics and interaction with V,v´=8 & f3D1 energetics and interaction with V,v´=9 Shifts of levels and peaks(?) agust,www,....january09/PPT-030309ak.ppt. f3D2, f / P,R state; i.e. D - (see 241208;2). J´(higher). J´(higher). - PowerPoint PPT PresentationTRANSCRIPT
f3D2 energetics and interaction with V,v´=8&f3D1 energetics and interaction with V,v´=9
Shifts of levels and peaks(?)
agust,www,....january09/PPT-030309ak.ppt
agust,heima,...january09/Term values for triplet paper-030309kmak.xls
f3D2, f / P,R state; i.e. - (see 241208;2)
J´(higher) J´(higher)
E(e)
f32, e / O,Q,S state; i.e. + (see 241208;2)
E(e))
E(e))
f3D2,v´=0 DE(f3D2)av. terms
82079,982145,15 65,2492982231,26 86,1114682338,08 106,824382465,63 127,548982613,74 148,1048
J´234567
agust, heima, ...january09/Term values for triplet paper-190209kmak.xls
E
J´,J´-
1
J´(higher)
DE(DE)
20,8621720,7128420,7246220,55592
5 5
4
3 4 5 6 7
3 4 5 6 7
V1S+,v´=8+
+
+
+
-
-
-
parities
-+
+
f3D2 (e) (f +)(see 241208;2)
To be expected:
Hence observations are not according to expectations
IF anything it seems to be the opposite effect, i.e. the gap between J´= 4 & 5 decreases instead of increses
Large fluctuations in DE(DE) are observed suggesting that uncertainty is too large andThat insignificant shifts of levels are endeed observed
Let´s now see what shifts the W12 values obtained for f3D2 <-> V,v´=8 interaction will correspond to
agust,heima,...january09/Term values for triplet paper-030309kmak.xls
f3D1, f / P,R state; i.e. - (see 241208;2)
J´(higher)
J´(higher)
agust,heima,...january09/Term values for triplet paper-030309kmak.xls
f3D1, e / O,Q,S state; i.e. + (see 241208;2)
J´(higher) J´(higher)
E(e)
E(e))
E(e))
f3D1,v´=1 DE(f3D1)av. Terms:
82544,0482585,48 41,4426782647,29 61,8073382729,84 82,5498182832,47 102,633582957,29 124,817283100,74 143,4541
J´1234567
agust, heima, ...january09/Term values for triplet paper-190209kmak.xls
E
J´,J´-
1
J´(higher)
DE(DE)
20,3646620,7424820,0836922,18366
18,6369
5
5
4
3 4 5 6 7
3 4 5 6 7
f3D1 (e) (f+)(see 241208;2) V1S+,v´=9
66
E(e)
E(e))
To be expected:
+
+
+
-
-
-
-
-
+
parities
Hence observations are not according to expectations
IF anything it seems to be the opposite effect, i.e. the gap between J´= 5 & 6 increases (see slide 8) instead of decreases
Large fluctuations in DE(DE) are observed suggesting that uncertainty is too large andThat insignificant shifts of levels are endeed observed
NB: according to agust,heima,.... january09/Term values for triplet paper-030309kmak.xlsThe same seems to hold for the “New State”, i.e. IF anything it seems to be the opposite effect, i.e. the gap between J´= 5 & 6 increases (see slide 12) instead of decreases
g3S+(1) <-> V,v´=9
See next pages:
agust, heima, ...january09/Term values for triplet paper-190209kmak.xls
agust, heima, ...january09/Term values for triplet paper-190209kmak.xls
5
5
4
3 4 5 6 7
3 4 5 6 7
g3S+(1) (e) V1S+,v´=9
66
E(e)
E(e))
To be expected:
+
+
+
-
-
-
-
-
+
parities
i.e. from D(DE) should be about 3.86 ~ 4
From above it looks as is the absolut maximum deviations of DE´s (i.e. D(DE)´s) are Something like: D(DE)f3D2: 0.5 f3D1 1g3S+(1) 2
If i try using D(DE) = 0.5 I obtain:Now I go back to and calculate corresponding W12´:
W12(5) 5,48DE 17,48DE0 13,61722DE-DE0 3,862776(DE-DE0)/2 1,931388
agust,heima,...january09/Term values for triplet paper-030309kmak.xls
Let´s now see what shifts the W12 values obtained for f3D2 <-> V,v´=8 interaction will correspond to
(DE-DE0)max 0,5W12 2,075452W12 ca 2
agust,heima,...january09/Term values for triplet paper-030309kmak.xls
av. Terms
DE(f3D2-V f3D2,v´=0 abs(DE(f3D2-Vv´=8)) from KM W12=
C12=0.5+sqrt(DE**2 - 4*W12**2)/(2*DE)
82225,8 v´=8) av. terms W12max 0.37*(J´(J´+1))1/282232,1282244,75 -164,856 82079,9 164,8555 82,42775 164,9 0,9063112 0,9999782263,67 -118,526 82145,15 118,5261 59,26303 118,7 1,2817176 0,99988382289,14 -57,8775 82231,26 57,87753 28,93876 57,7 1,6546903 0,99918282320,61 17,47426 82338,08 17,47426 8,737129 17,1 2,02657346 0,98636482358,43 107,1982 82465,63 107,1982 53,59912 107,4939 2,39787406 0,999499
alfa = 4,232beta= 1W12´= 0,37n 0,5shift, de 0f 1abs(35) 0,011763242
agust,heima,...january09/f3D2&Vv8-020309ak:
Exp.
Calc.
J´
I(35Cl
+ )/I(H
35Cl
+ )
Now let´s make a model including the Gateway mechanism.
Ry0Ry1
V
t3S
EWE
cc
cHClIClI
tocloseprobablyifcc
HClIClI
ccandccandfor
cccc
HClIClI
ccHClI
smallprobablyccHClI
ccClI
smallbuttsignificanccClI
24
21;
1))1((
)()(
(?)1;1;11
))1(()()(
11
)()(
)(
(?);;)(
)(
;)(
212
2
222
2
22
22
22
22
21
22
22
21
1
2
222
211
21
222
222
211
2222
21
21
222
21
22
#;
´)(2)1´´(4´)(
211
)1(´)(2
)1´´(4´)(21
)()(
2´12
2
2´12
2
JEJJWJE
JEJJWJE
HClIClI
#;
´)(2)1´´(4´)(
211
´)(2)1´´(4´)(
21
)()(
2´12
2
2´12
2
JEJJWJE
JEJJWJE
HClIClI
Compaired to
before