Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of ??-exponential type orbitals
[ X ]
Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this paper, by the use of complete orthonormal sets of psi(alpha) exponential-type orbitals (Psi(alpha)-ETOs, alpha = 1, 0, -1,-2,...), the series expansion formulas in line-up coordinate systems are established for the overlap integrals with noninteger n* Slater-type orbitals (NISTOs) in terms of overlap integrals over integer n Slater-type orbitals (ISTOs). The suggested approach guarantees a highly accurate calculation of the noninteger n* overlap integrals with arbitrary values of parameters. The results of computer calculations presented are in a complete agreement with those obtained in the literature using the alternative procedure.
Açıklama
Anahtar Kelimeler
Slater type orbitals, exponential type orbitals, overlap integrals, noninteger principal quantum numbers
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
43
Sayı
4
