Reducing and Solving Electric Multipole Moment Integrals

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dc.authoridYUKCU, Niyazi/0000-0001-7169-7237
dc.contributor.authorYukcu, N.
dc.contributor.authorOztekin, E.
dc.date.accessioned2025-03-23T19:42:12Z
dc.date.available2025-03-23T19:42:12Z
dc.date.issued2013
dc.departmentSinop Üniversitesi
dc.descriptionConference on MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory -- SEP 09-13, 2012 -- Canakkale Onsekiz Mart Univ, Troy, TURKEY
dc.description.abstractElectric multipole moment integrals with the same screening parameters are calculated using Slater type orbitals (STOs) translation formulae and the Fourier transform method. First, multipole moment operators which appear in the three-center electric multipole moment integrals are translated from the 0-center to the b-center. After the translation procedure and using Fourier transform convolution theorem, three-center electric multipole moment integrals were reduced to two-center molecular integrals. Then, the analytical expressions obtained were written in terms of overlap integrals. The numerical values for electric multiple moment integrals are useful especially for high quantum numbers and atomic parameters.
dc.description.sponsorshipUniv Cambridge, Dept Chem,ISTCP-VIII,Computational Chem List, Ltd
dc.identifier.doi10.1016/B978-0-12-411544-6.00009-1
dc.identifier.endpage243
dc.identifier.isbn978-0-12-411544-6
dc.identifier.issn0065-3276
dc.identifier.scopus2-s2.0-84888070631
dc.identifier.scopusqualityQ4
dc.identifier.startpage231
dc.identifier.urihttps://doi.org/10.1016/B978-0-12-411544-6.00009-1
dc.identifier.urihttps://hdl.handle.net/11486/6726
dc.identifier.volume67
dc.identifier.wosWOS:000328999500010
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Academic Press Inc
dc.relation.ispartofProceedings of Mest 2012: Exponential Type Orbitals For Molecular Electronic Structure Theory
dc.relation.publicationcategoryDiğer
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSlater-Type Orbitals
dc.subjectFourier-Transform Method
dc.subject2-Center Integrals
dc.subjectScreening Parameters
dc.subjectMolecular Integrals
dc.subjectSpherical-Harmonics
dc.subjectNuclear Attraction
dc.subjectOverlap Integrals
dc.subjectBasis-Sets
dc.subjectCo
dc.titleReducing and Solving Electric Multipole Moment Integrals
dc.typeReview

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