Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals
[ X ]
Date
2018
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Springer International Publishing Ag
Access Rights
info:eu-repo/semantics/closedAccess
Abstract
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.
Description
Keywords
Fourier transform method, Slater-type orbitals, Overlap integrals, Taylor expansions
Journal or Series
Iranian Journal of Science and Technology Transaction A-Science
WoS Q Value
Q2
Scopus Q Value
Q1
Volume
42
Issue
A3
