Computation of Overlap Integrals Over Slater-Type Orbitals Using Auxiliary Functions
Küçük Resim Yok
Tarih
1998
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
JOHN WILEY & SONS INC
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A(k) and B-k. These formulas are especially useful for the calculation of overlap integrals for large quantum numbers. Accuracy of the computer results is satisfactory for the values of quantum numbers up to 50 and for the arbitrary values of screening constants of atomic orbitals and internuclear distances.
Açıklama
Anahtar Kelimeler
Kaynak
International Journal of Quantum Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
67
Sayı
4
Künye
Özmen, A., Guseinov, I. I., Atav, U., Yüksel, H., (1998). Computation of Overlap Integrals Over Slater-Type Orbitals Using Auxiliary Functions. International Journal of Quantum Chemistry, 67(4), 199-204.
