Calculation of multi-center integrals for the region of moderate and weak overlap

KARABULUT, Abdulhalik; budak, Gökhan; DEMİR, Lütfü; NABİYEV, NS; ŞAHİN, Yusuf

Calculation of multi-center integrals for the region of moderate and weak overlap

KARABULUT A., budak G., DEMİR L., NABİYEV N., ŞAHİN Y.

TURKISH JOURNAL OF CHEMISTRY, cilt.25, sa.4, ss.405-418, 2001 (SCI-Expanded, Scopus, TRDizin)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 25 Sayı: 4
Basım Tarihi: 2001
Dergi Adı: TURKISH JOURNAL OF CHEMISTRY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
Sayfa Sayıları: ss.405-418
Atatürk Üniversitesi Adresli: Evet

Özet

In this study a general formula was established for multi-center integrals over Gaussian basis sets using the two-center expansion of nuclear attraction and electron repulsion potentials. The terms of the formula are the analytical functions of interatomic distances.