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Calculation of two-center integrals in semiempirical methods in quantum chemistry

✍ Scribed by P. I. Vadash; L. I. Chernyavskii; V. M. Zislin

Publisher
SP MAIK Nauka/Interperiodica
Year
1978
Tongue
English
Weight
346 KB
Volume
18
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

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## Abstract Explicit functional forms for both the two‐electron Coulomb integral, (__aa∣bb__), and the one‐center core–orbital integrals, __Z__ (__aa__∣__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