Complete active space MC SCF (CAS SCF) followed by full second-order CI calculations are carried out on the three lowest-lying states of SnH, ('A,, 3B,, 'B,). Relativistic effective core potentials are employed for the tin atom with the outer d"s2p2 shell as the valence shell. The ground state is fo
MR CI calculations of the low-lying excited states of silanone (H2SiO)
✍ Scribed by Takako Kudo; Shigeru Nagase
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 430 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The low-lying valence and Rydberg excited states of HzSi=O are calculated with the multiple-reference configurationinteraction (MR CI) method. In order to characterize these excited states, the results are compared with those of HzC=O.
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