1. Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals
- Author
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Metin Orbay, Salih Değirmenci, Telhat Özdoğan, and Ondokuz Mayıs Üniversitesi
- Subjects
two-center overlap integral ,Applied Mathematics ,Mathematical analysis ,Slater type orbital ,General Chemistry ,Quantum number ,Slater-type orbital ,Zero differential overlap ,Slater integrals ,Slater–Condon rules ,Bessel type orbital ,Molecular orbital ,Mulliken population analysis ,Binomial coefficient ,Mathematical physics ,Mathematics - 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.
- Published
- 2005
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