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Analytical evaluation of molecular electric and magnetic multipole moment integrals over Slater-type orbitals

✍ Scribed by I. I. Guseinov

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 154 KB
Volume: 68
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)68:3<145::aid-qua1>3.0.co;2-v

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✦ Synopsis

The analytical expressions are derived for the magnetic multipole moment integrals in terms of electric multipole moment integrals for which the closed formulas through the overlap integrals are obtained. By the use of the derived expressions in terms of overlap integrals, the electric and magnetic multipole moment integrals, the electric and magnetic properties of molecules can be evaluated most efficiently and accurately.

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

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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