Use of Auxiliary Functions in Evaluation of Self-Frictional Overlap Integrals over Noninteger n Slater Type Orbitals
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Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Chemical Soc Japan
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
By the use of auxiliary functions with the noninteger indices introduced by one of the authors, the formulas for the S((alpha)*)-self-frictional overlap integrals (S((alpha))*)-SFOIs) of chi-Slater type orbitals with noninteger principal quantum number (chi-NISTOs) are presented, where alpha* is the self-frictional quantum number. The suggested approach guarantees a highly accurate calculation of the S(alpha*)-SFOIs for the arbitrary values of parameters and locations of orbitals.
Açıklama
Anahtar Kelimeler
Multielectron Molecular Integrals, Multicenter Integrals, Quantum-Mechanics, Recurrence Relations, Displaced Center, Expansion, Coefficients, Coulomb, Origin, Sets
Kaynak
Bulletin of The Chemical Society of Japan
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
87
Sayı
5
