Combined theory of two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger n Slater type orbitals using auxiliary functions Qnsq and G-nsq

[ X ]

Tarih

2008

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Univ Kragujevac, Fac Science

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

Using complete orthonormal sets of psi(alpha)-exponential type orbitals (alpha = 1, 0, -1, -2, ...) a large number of series expansion formulas for the two-electron nonrelativistic and quasirelativistic multicenter integrals over integer and noninteger n Slater type orbitals is obtained through the non- and quasi-relativistic basic functions. The non- and quasirelativistic basic functions are determined by the linear combinations of auxiliary functions Q(ns)(q) and G(-ns)(q) introduced by the author. The coefficients of series expansion relations are expressed in terms of two-center overlap integrals over integer n Slater functions. The relationships obtained are valid for the arbitrary location, quantum numbers and screening constants of orbitals.

Açıklama

Anahtar Kelimeler

Multielectron Molecular Integrals, Electron-Repulsion Integrals, Field Gradient Integrals, Overlap Integrals, 2-Center Coulomb, Recurrence Relations, Unified Treatment, Hybrid Integrals, B-N, Attraction

Kaynak

Match-Communications in Mathematical and in Computer Chemistry

WoS Q Değeri

Q1

Scopus Q Değeri

Q1

Cilt

60

Sayı

2

Künye