Effect of atomic dipole in semi-empirical calculation of π-electron energy levels
✍ Scribed by Jiro Higuchi
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 505 KB
- Volume
- 27
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract Triplet energy levels and triplet–triplet transition in benzene have been calculated semi‐empirically by considering CI up to and including doubly excited configurations and using various values of the core resonance and electron repulsion integrals. The usual method of calibrating β (c
In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations