Use of Cartesian coordinates in evaluation of multicenter multielectron integrals over slater type orbitals and their derivatives

[ X ]

Tarih

2008

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

Using addition theorems for interaction potentials and Slater type orbitals (STOs) obtained by the author, and the Cartesian expressions through the binomial coefficients for complex and real regular solid spherical harmonics (RSSH) and their derivatives presented in this study, the series expansion formulas for multicenter multielectron integrals of arbitrary Coulomb and Yukawa like central and noncentral interaction potentials and their first and second derivatives in Cartesian coordinates were established. These relations are useful for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules, and solids by Hartree-Fock-Roothaan and correlated theories. The formulas obtained are valid for arbitrary principal quantum numbers, screening constants and locations of STOs.

Açıklama

Anahtar Kelimeler

slater type orbitals, addition theorems, regular solid spherical harmonics, multicenter multielectron integrals

Kaynak

Journal of Mathematical Chemistry

WoS Q Değeri

Q2

Scopus Q Değeri

Q2

Cilt

43

Sayı

2

Künye