Calculation of Rotation Coefficients for Overlap Integrals Over Arbitrary Atomic Orbitals
Küçük Resim Yok
Tarih
1997
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Rotation coefficients for overlap integrals over arbitrary atomic orbitals are calculated by two methods. In the first method, using binomial coefficients, directly calculated Clebsch-Gordan coefficients and normalized associated Legendre functions were used to obtain the rotation coefficients. Whereas in the second method recursively calculated Clebsch-Gordan coefficients and normalized associated Legendre functions were used. The methods are compared with respect to cpu time requirement and accuracy. It was concluded that it is appropriate to use the first method for angular momentum quantum numbers up to 40 and for larger quantum numbers the second method is more advantageous.
Açıklama
Anahtar Kelimeler
Associated Legendre Functions, Clebsch-Gordan Coefficients, Overlap Integrals, Rotation of Overlap Integrals
Kaynak
Turkish Journal of Physics
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
21
Sayı
10
Künye
Guseinov, I. I., Atav, Ü., Özmen, A., Yüksel, H., Aliyeva, T. H., (1997). Calculation of Rotation Coefficients for Overlap Integrals Over Arbitrary Atomic Orbitals. Turkish Journal of Physics, 21(10), 1087-1092.
