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Change of molecular structure in the excited states: A (CNDO/2) hole-potential study on phosphine

✍ Scribed by Manas Banerjee; Sankar Prasad Bhattacharyya

Book ID
112925414
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1980
Tongue
English
Weight
537 KB
Volume
89
Category
Article
ISSN
0253-4134

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Minimal basis-set CNDO/Z(S+ DES CI) computations on trans-H-(SiH,),-H and H-(SiH,),-H yield low-lying excitation energies and oscillator strengths which parallel existing experimental spectra. The S, -\* S, transition moments are shown to be particularly sensitive to configuration mixing.