Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals
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Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using addition theorems for complete orthonormal sets of exponential type orbitals in the momentum representation introduced by the author, the addition theorems are established for Slater type orbitals in momentum space. With the help of these addition theorems, the general series expansion formulae in terms of the product of two-center overlap integrals are established for the three-center overlap integrals that arise in the solution of atomic and molecular problems occurring when explicitly correlated methods are employed. The formulae obtained for addition theorems and three-center overlap integrals are valid for arbitrary location and parameters of orbitals.
Açıklama
Anahtar Kelimeler
Slater type orbitals, addition theorems, momentum representation, three-center overlap integrals
Kaynak
Journal of Molecular Modeling
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
11
Sayı
2
