It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.
A semiempirical model for the two-center repulsion integrals in the NDDO approximation
β Scribed by Michael J. S. Dewar; Walter Thiel
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 758 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Explicit functional forms for both the twoβelectron Coulomb integral, (__aaβ£bb__), and the oneβcenter coreβorbital integrals, __Z__ (__aa__β£__Z__~__A__~), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the ^3^Ξ£ of the H~2~ molecul
In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor