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SCI-Expanded Özgün Makale Scopus
Computation of two center Coulomb integrals over Slater type orbitals using elliptical coordinates
International Journal of Quantum Chemistry 2003 Cilt 91 Sayı 1
Scopus Eşleşmesi Bulundu
22
Atıf
91
Cilt
13-19
Sayfa
Scopus Yazarları: Ülfet Atav, Ayhan Özmen, Asli Karakas, Yusuf Yakar
Özet
A general analytic formula is obtained for the two-center Coulomb integrals over Slater-type orbitals in elliptical coordinates. Finite series expansions are used in the evaluation of the radial part of the integrals. The analytic formula is expressed in terms of a product of the well-known auxiliary functions Ak(p) and Bk(p) and incomplete gamma functions. Recursive relations for the computer evaluation of these functions are given as well. The recursive relations are stable and our computer results are in good agreement with the benchmark values given in the literature.
Anahtar Kelimeler (Scopus)
STO's Elliptical coordinates Coulomb integrals Two-center molecular integrals

Anahtar Kelimeler

STO's Elliptical coordinates Coulomb integrals Two-center molecular integrals

Makale Bilgileri

Dergi International Journal of Quantum Chemistry
ISSN 00207608
Yıl 2003 / 1. ay
Cilt / Sayı 91 / 1
Sayfalar 13 – 19
Makale Türü Özgün Makale
Hakemlik Hakemli
Endeks SCI-Expanded
Yayın Dili İngilizce
Kapsam Uluslararası
Toplam Yazar 4 kişi
Erişim Türü Elektronik
Erişim Linki Makaleye Git
Alan Fen Bilimleri ve Matematik Temel Alanı- Fizik

YÖKSİS Yazar Kaydı

Yazar Adı ÖZMEN AYHAN,KARAKAŞ ASLI,ATAV ÜLFET,YAKAR YUSUF
YÖKSİS ID 1444642

Metrikler

Scopus Atıf 22
Yazar Sayısı 4