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Nuclear coordinate dependence of electronic transition moments involving torsional modes: the Franck–Condon/symmetry forbidden <f>m03+</f> band in the allowed <f>S1←S0</f> transition of toluene
- Source :
-
Chemical Physics Letters . Sep2002, Vol. 363 Issue 5/6, p435. 6p. - Publication Year :
- 2002
-
Abstract
- A novel theory of vibronic intensity borrowing by large-amplitude vibrations was developed in a form to modify the conventional Herzberg–Teller theory. The ingredients are: (1) Crude Born–Oppenheimer wavefuntions (CBO Wf’s) at more-than-one (<f>2×2×3=12</f>) conformations were used as building blocks of the adiabatic BO Wf. (2) The latter was made to belong to the molecular symmetry group (<f>G12</f>) by Fourier-series expansion terminated at the low (ninth) order. (3) The non-Born–Oppenheimer effect was shown to be less significant. The experimental observation of the subtitle was successfully interpreted with this formalism, endorsing the previous assertion by Walker et al. [J. Chem. Phys. 102 (1995) 8718]. [Copyright &y& Elsevier]
- Subjects :
- *WAVE functions
*MOLECULAR theory
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 363
- Issue :
- 5/6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 7873985
- Full Text :
- https://doi.org/10.1016/S0009-2614(02)01240-X