CCL: Franck-Condon labels in Gaussian Program
- From: "G P Mohan"
<krishnamohan.gp{:}gmail.com>
- Subject: CCL: Franck-Condon labels in Gaussian Program
- Date: Sat, 12 Feb 2022 09:13:14 -0500
Sent to CCL by: "G P Mohan" [krishnamohan.gp**gmail.com]
Dear List,
After performing a simple Frack-Condon calculation to produce NH3 absorption
spectrum, the g09 prints information which is attached below.
My question: What is the meaning of, for example:
Final state: |1^2>.
Does it represent the vibrational modes of v=2, where v is the vibrational
quantum number (ie. 2 in 1^2) at first electronic excited state (1 in 1^2) -
(just guessing!)
I found not much explanation of this labeling scheme in their manual or in
their text book, Exploring chemistry with electronic structure method, 3/e,
Chapter 8.
I hope CCLers can help us!
With thanks in advance
Krishna Mohan
==================================================
Duschinsky Transformation
==================================================
==================================================
Calculations of Band Intensities
==================================================
Energy of the 0-0 transition: 43768.5087 cm^(-1)
Notes about the overlap integrals description:
- DeltaE is the relative energy of the transition (wrt 0-0)
- TDMI^2 is the square of the transition dipole moment integral
- Intensity is the line intensity
-- To: vibronic fundamental state --
Initial state: <0|
Final state: |0>
DeltaE = 0.0000 | TDMI^2 = 0.2751E-02, Intensity = 294.6
........................................
--------------------
++ Spectrum progression: 2.06%
-- To: single overtones --
Initial state: <0|
Final state: |1^1>
DeltaE = 155.9263 | TDMI^2 = 0.5663E-02, Intensity = 608.3
........................................
Initial state: <0|
Final state: |1^2>
DeltaE = 311.8526 | TDMI^2 = 0.2286E-02, Intensity = 246.0
........................................
Initial state: <0|
Final state: |1^4>
DeltaE = 623.7053 | TDMI^2 = 0.1396E-02, Intensity = 151.3
........................................
Initial state: <0|
Final state: |6^1>
DeltaE = 2447.5065 | TDMI^2 = 0.5427E-02, Intensity = 612.5
........................................
Initial state: <0|
Final state: |6^2>
DeltaE = 4895.0130 | TDMI^2 = 0.4970E-02, Intensity = 590.8
........................................
Initial state: <0|
Final state: |6^3>
DeltaE = 7342.5195 | TDMI^2 = 0.2792E-02, Intensity = 348.7
........................................
--------------------
++ Spectrum progression: 21.95%
-- To: combinations of 2 simultaneously excited modes --
Initial state: <0|
Final state: |6^1;1^1>
DeltaE = 2603.4328 | TDMI^2 = 0.1245E-01, Intensity = 1412.
........................................
Initial state: <0|
Final state: |6^2;1^1>
DeltaE = 5050.9393 | TDMI^2 = 0.1274E-01, Intensity = 1521.
........................................
Initial state: <0|
Final state: |6^3;1^1>
DeltaE = 7498.4458 | TDMI^2 = 0.8018E-02, Intensity = 1006.
........................................
Initial state: <0|
Final state: |6^1;1^2>
DeltaE = 2759.3591 | TDMI^2 = 0.6258E-02, Intensity = 711.1
........................................
Initial state: <0|
Final state: |6^2;1^2>
DeltaE = 5206.8656 | TDMI^2 = 0.7864E-02, Intensity = 940.8
........................................
Initial state: <0|
Final state: |6^3;1^2>
DeltaE = 7654.3721 | TDMI^2 = 0.6026E-02, Intensity = 757.1
........................................
Initial state: <0|
Final state: |6^1;1^4>
DeltaE = 3071.2118 | TDMI^2 = 0.2939E-02, Intensity = 336.1
........................................
Initial state: <0|
Final state: |6^2;1^4>
DeltaE = 5518.7183 | TDMI^2 = 0.2722E-02, Intensity = 327.7
........................................
Initial state: <0|
Final state: |6^3;1^4>
DeltaE = 7966.2248 | TDMI^2 = 0.1433E-02, Intensity = 181.1
........................................
Initial state: <0|
Final state: |6^2;1^5>
DeltaE = 5674.6446 | TDMI^2 = 0.1943E-02, Intensity = 235.1
........................................
Initial state: <0|
Final state: |6^2;1^7>
DeltaE = 5986.4972 | TDMI^2 = 0.1369E-02, Intensity = 166.7