The vlbromc pcrturbatlons among the lowest cxnted states of bcnzyl, computed by a CNDO/S program in the floaung-orbltal scheme, are presented. The psb (v,sb) modes are the tqbrations that most strongly (weakly) couple (he quandcgcncratc lAz and 2& states. The rcsulls arc rclcvant to the inlcrprelati
The vibronic structure of the SiN radical
β Scribed by Stephen C. Foster
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 121 KB
- Volume
- 137
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
The vibronic sequences shown by the SI+So spectrum of biphenylene have been calculated by means of the relevant vibronic coupling and Franck-Condon factors. The results of our calculations make it possible to identify the bzu modes and a, modes responsible for the spectrum and involved in the radiat
TheaN and a;H hyperfine splitting constants of pyridinyl are poorly reproduced by INDO molecular orbital calculations if assuming a planar geometry for the radical. A much better agreement with experiment has been found by evaluating: these constants from vibronic ~avef~n~tions even though at a ~mjq
The potential energy curves of the SiN radical for the low-lying electronic states correlating up to the fourth dissociation channel have been calculated at the internally contracted multireference configuration interaction (CMRCI) level with Dunning's correlation-consistent polarization valence tri