From owner-chemistry@ccl.net Sat Feb 12 09:15:01 2022 From: "G P Mohan krishnamohan.gp#,#gmail.com" To: CCL Subject: CCL: Franck-Condon labels in Gaussian Program Message-Id: <-54596-220212091316-8041-D01zSfnM0pHk4dq0iERBgw.@.server.ccl.net> X-Original-From: "G P Mohan" 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