On the computation of molecular auxiliary functions An and Bn
Pramana - Journal of Physics, cilt.56, sa.5, ss.691-696, 2001 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 56 Sayı: 5
- Basım Tarihi: 2001
- Doi Numarası: 10.1007/s12043-001-0093-x
- Dergi Adı: Pramana - Journal of Physics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.691-696
- Anahtar Kelimeler: Auxiliary functions, Overlap integrals
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The computation of molecular auxiliary functions was analyzed in the Hartree-Fock-Roothaan (HFR) approximation for moleculeswere analyzed. Ewarld's lattice theory, electromagnetic stopping theory, and other approximate methods were also evaluated. The coefficients of the translation formulas which are two-center overlap integral quantum members of infinite series were presented. It was shown that the overlap integral can be computed for large quantum numbers using auxiliary functions.