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Use of a new method for calculating two-center integrals in the semiempirical indo method

โœ Scribed by P. I. Vadash; L. N. Mazalov; A. P. Zeif; G. F. Khudorozhko

Publisher
SP MAIK Nauka/Interperiodica
Year
1979
Tongue
English
Weight
496 KB
Volume
20
Category
Article
ISSN
0022-4766

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๐Ÿ“œ SIMILAR VOLUMES

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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.

New translation method for STOs and its
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The new translation method for Slater-type orbitals (STOs) previously tested in the case of the overlap integral is extended to the calculation of two-center two-electron molecular integrals. The method is based on the exact translation of the regular solid harmonic part of the orbital followed by t

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โœ I. I. Guseinov; B. A. Mamedov ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 186 KB ๐Ÿ‘ 2 views

Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t