Spherically Symmetrical Properties of 2-Center Overlap Integrals Over Arbitrary Atomic Orbitals and Translation Coefficients for Slater-Type Orbitals
Küçük Resim Yok
Tarih
1995
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER SCIENCE BV
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The orthogonality relations are derived for the rotation coefficients of two-center overlap integrals over arbitrary atomic orbitals (AAOs) and expansion coefficients for translation of Slater-type orbitals (STOs). Using these formulas, a very interesting theorem regarding the angular dependence is established. If we add the products of all the overlap integrals or all the translation coefficients with the same n and l values, but different m values, the result is independent of orientation. The final results are of a simple structure and are, therefore, especially useful for machine computations of multielectron multicenter molecular integrals by expanding one- and two-center electron charge density over STOs in terms of STOs about a new center.
Açıklama
Anahtar Kelimeler
Kaynak
Journal of Molecular Structure-Theochem
WoS Q Değeri
N/A
Scopus Q Değeri
Cilt
343
Sayı
Künye
Guseinov, I. I., (1995). Spherically Symmetrical Properties of 2-Center Overlap Integrals Over Arbitrary Atomic Orbitals and Translation Coefficients for Slater-Type Orbitals. Journal of Molecular Structure-Theochem, 343, 173-176.
