Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals
[ X ]
Tarih
2018
Yazarlar
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