Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
β Scribed by Paldus, Josef
- Book ID
- 121745815
- Publisher
- American Institute of Physics
- Year
- 1974
- Tongue
- English
- Weight
- 1006 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri
MRCI and CASP'I2 calculations from a (4, 4) MCSCF active space predict both vinylnitrene and vinylphosphinidene to have 3~, ground states. For vinylnitrene, the lowest open-shell singlet (1K') and closed-shell singlet 0A') states lie 15 and 40 kcal/mol higher in energy, respectively. The correspondi