On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using one-range addition theorems, the three-center nuclear attraction integrals are expressed through the overlap integrals containing chi- and chi(alpha)-Slater-type orbitals (chi-STOs and chi(alpha)-STOs), where -infinity < alpha <= 2 and chi(alpha)(nlm) (zeta, (r) over right arrow) = 1/(2 zeta r)(alpha)chi(nlm) (zeta, (r) over right arrow). For the fast calculation, the partial summation is utilized for some indices of series expansion relations which correspond to progressively increasing upper limits. The binomial coefficients are stored in the memory of the computer. The convergence and accuracy of series are tested by calculating concrete cases. The best values are obtained for alpha = 0.
Açıklama
Anahtar Kelimeler
Multielectron Molecular Integrals, Quantum Similarity Integrals, One-Electron Integrals, Overlap Integrals, Atomic Orbitals, Numerical Evaluation, Auxiliary Functions, Coulomb Integrals, 2-Center, Convergence
Kaynak
Physica Scripta
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
87
Sayı
6
