Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals

[ X ]

Tarih

2018

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer International Publishing Ag

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

The relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is analyzed numerically. Subsequently, the analytical expression is applied to basic molecular integrals. Numerical calculations performed to demonstrate the accuracy of the obtained formulas are compared with results in the literature. Numerical results are also presented in tables.

Açıklama

Anahtar Kelimeler

Fourier transform method, Slater-type orbitals, Overlap integrals, Taylor expansions

Kaynak

Iranian Journal of Science and Technology Transaction A-Science

WoS Q Değeri

Q2

Scopus Q Değeri

Q1

Cilt

42

Sayı

A3

Künye