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
Calculation of internal orbitals in multi-atom molecules using the LCAO molecular orbital approximation
β Scribed by N. M. Klimenko; M. E. Dyatkina
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1969
- Tongue
- English
- Weight
- 429 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
## Abstract Singleβexponential Slater type orbitals of the form Ο~1~ = (1 + __L__~1~(__r__, ΞΈ) + __L__~2~(__r__, ΞΈ) +β¦οΈ+ __L__~__n__~(__r__, ΞΈ)) exp (β Ξ±__r__) are examined for their potential use as oneβcenter molecular orbitals. These are then to be used as molecular fragments in a LCMO study. Th
A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and