On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method

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dc.contributor.authorGuseinov, İsrafil İsa
dc.contributor.authorMamedov, B.A.
dc.date.accessioned2025-01-27T20:27:32Z
dc.date.available2025-01-27T20:27:32Z
dc.date.issued2000
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe 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 computer programs written for these coefficients, with the help of single-center expansion method, some of two-electron hive-center Coulomb and four-center exchange electron repulsion integrals of Hartree-Fock-Roothaan (HFR) equations for molecules were also calculated. Accuracy of the results is quite high for the quantum numbers, screening constants, and location of STOs. (C) 2000 John Wiley & Sons, Inc.
dc.identifier.doi10.1002/(SICI)1097-461X(2000)78:3<146
dc.identifier.endpage152
dc.identifier.issn0020-7608
dc.identifier.issue3
dc.identifier.scopus2-s2.0-0000083609
dc.identifier.scopusqualityQ2
dc.identifier.startpage146
dc.identifier.urihttps://doi.org/10.1002/(SICI)1097-461X(2000)78:3<146::AID-QUA2>3.0.CO;2-Xopen_in_newISSN
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22717
dc.identifier.volume78
dc.identifier.wosWOS:000086803200002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherJohn Wiley & Sons Inc
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectmultielectron operator
dc.subjectcharge-density expansion coefficients
dc.subjectSlater-type orbitals
dc.subjectoverlap integrals
dc.subjectelectron repulsion integrals
dc.titleOn the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method
dc.typeArticle

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