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A semiempirical method for treating unsaturated molecules in terms of electron pair functions

✍ Scribed by Gy Büti


Publisher
Springer
Year
1967
Tongue
English
Weight
486 KB
Volume
8
Category
Article
ISSN
1432-2234

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On the use of a model function of Coulom
✍ M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 273 KB

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