Calculation of overlap integrals over Slater-type spinor orbitals of arbitrary half-integral spin using auxiliary functions

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dc.authoridBagci, Ali/0000-0001-7235-1713
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorAydin, R.
dc.contributor.authorBagci, A.
dc.date.accessioned2025-01-27T20:22:31Z
dc.date.available2025-01-27T20:22:31Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractAnalytical relations are derived for two-center overlap integrals over the basis set of 2(2s + 1)-component Slater-type spinor orbitals, which can be used for the solution of generalized Dirac equation, introduced by one of the authors, in the linear combination of atomic orbitals approach, where s = 1/2, 3/2, 5/2,.... These relativistic integrals are reduced to the linear combinations of two-center non-relativistic overlap integrals of scalar Slater-type orbitals. The calculations for non-relativistic overlap integrals are performed with the arbitrary values of quantum numbers, screening constants and the location of orbitals. To obtain more accurate results from the calculations, the well-known auxiliary functions A(n) and B-n are used. It is observed that the computer program carrying out these extended calculations, indeed, works without any restrictions and in all ranges of orbital parameters.
dc.description.sponsorshipCanakkale Onsekiz Mart University [2010/184]
dc.description.sponsorshipThis work was financially supported by the Research Fund of the Canakkale Onsekiz Mart University, project numbers: 2010/184.
dc.identifier.doi10.1080/14786435.2012.670284
dc.identifier.endpage2381
dc.identifier.issn1478-6435
dc.identifier.issue18
dc.identifier.scopus2-s2.0-84861839179
dc.identifier.scopusqualityQ3
dc.identifier.startpage2375
dc.identifier.urihttps://doi.org/10.1080/14786435.2012.670284
dc.identifier.urihttps://hdl.handle.net/20.500.12428/21927
dc.identifier.volume92
dc.identifier.wosWOS:000304598600007
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectgeneralized Dirac equation
dc.subjectSlater-type spinor orbital
dc.subjectoverlap integral
dc.subjectauxiliary function
dc.titleCalculation of overlap integrals over Slater-type spinor orbitals of arbitrary half-integral spin using auxiliary functions
dc.typeArticle

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