Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals
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Tarih
2000
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using formulas given by one of the authors [I.I. Guseinov, J. Mel. Struct. (Theochem) 417 (1997) 117], the multicenter electron-repulsion integrals with the arbitrary location and screening constants of Slater-type orbitals (STOs) are calculated for extremely large quantum numbers. Accuracy of the results is quite high for quantum numbers n, l and m of STOs. (C) 2000 Elsevier Science B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
electron-repulsion integrals, Slater-type orbitals, Gaussian-type orbitals, overlap integrals
Kaynak
Journal of Molecular Structure-Theochem
WoS Q Değeri
Q3
Scopus Q Değeri
N/A
Cilt
503
Sayı
3











