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

Autor:	I.I. Guseinov, A. Bağcı, R. Aydın
Rok vydání:	2012
Předmět:	Physics Zero differential overlap Linear combination of atomic orbitals Quantum mechanics Slater–Condon rules Cubic harmonic Molecular orbital Orbital overlap Condensed Matter Physics Basis set Slater-type orbital
Zdroj:	Philosophical Magazine. 92:2375-2381
ISSN:	1478-6443 1478-6435
DOI:	10.1080/14786435.2012.670284
Popis:	Analytical 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 . 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 and 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a0a462a76573f5ae135d6032a3078693 https://doi.org/10.1080/14786435.2012.670284 Zobrazit plný text záznamu