## Abstract The ground and several electronic excited states of (3a__S__,7a__S__)‐2‐chalcogena‐__trans__‐hydrindans were calculated by the symmetry adapted cluster (SAC) and SAC‐configuration interaction (SAC‐CI) methods. Theoretical electronic excitation spectra and natural circular dichroism (CD)
SAC and SAC−CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens
✍ Scribed by Seino, Junji; Honda, Yasushi; Hada, Masahiko; Nakatsuji, Hiroshi
- Book ID
- 120039275
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 203 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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The accuracy of the SAC-Cl (symmetry-adapted-cluster configuration-interaction) method is examined for the singlet and triplet excited states of Hz0 by comparison with the full-Cl results for the [4s2p] basis set. The SAC-C1 results for the excitation energy agree with the full-Cl results to within
Full CI calculations are performed for ionized states, electronattached states and triplet excited states of HzO. The calcularions are compared with our recently developed SAC CI results. The trends of the results are found to be encoura\_ging.