On the computation of molecular auxiliary functions An and Bn

Guseinov I., Mamedov B., Kara M. N., Orbay M.

Pramana - Journal of Physics, cilt.56, sa.5, ss.691-696, 2001 (SCI-Expanded) identifier

  • 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
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

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.