The use of the CNDO method in spectroscopy. X. The calculation of the self-consistent doublet and triplet states
✍ Scribed by H.H Jaffé; H.M Chang; C.A Masmanidis
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 792 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0021-9991
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A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of
## Intramolcculv tunnchq in the lowc\t tr@ct \tJtc of cyclopcntanonc i\ invcstgntcd using optically dctccted electron spit1 cohcrcncc tcchniyucs. The results, when analyred with cuchange theory, show that the tunneling wxurs on ;1 tlmc sc:k kmgcr than the triplet hfetimc of cyclopcntanone in contr