On the computation of molecular auxiliary functions An and Bn
Pramana - Journal of Physics, vol.56, no.5, pp.691-696, 2001 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 56 Issue: 5
- Publication Date: 2001
- Doi Number: 10.1007/s12043-001-0093-x
- Journal Name: Pramana - Journal of Physics
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.691-696
- Keywords: Auxiliary functions, Overlap integrals
- Ankara Haci Bayram Veli University Affiliated: No
Abstract
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.