Effective semi-empirical excited state calculations using morokuma's EHP method
β Scribed by J. Sauer
- Book ID
- 107731741
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 404 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
## Abstract The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ __A__) is computed from a truncated firstβorder wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions,