Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals

Özdoǧan T., Orbay M., Deǧirmenci S.

Journal of Mathematical Chemistry, vol.37, no.1, pp.27-35, 2005 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 1
  • Publication Date: 2005
  • Doi Number: 10.1007/s10910-004-7661-5
  • Journal Name: Journal of Mathematical Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.27-35
  • Keywords: Bessel type orbital, Slater type orbital, two-center overlap integral
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

Using the definition of STOs in terms of BTOs, we have presented analytical formula for two-center overlap integrals. The obtained formula contains generalized binomial coefficients and Mulliken integrals A k and B k. Taking into account the recent advances on the efficient calculation of Mulliken integrals (Harris, Int. J. Quantum Chem., 100 (2004) 142), we have obtained many more satisfactory results for two-center overlap integrals, for arbitrary quantum numbers, scaling parameters, and location of atomic orbitals.