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.
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PACS No: 31.15.+q
AMS Subject Classification: 81V55, 81–08
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Özdoğan, T., Orbay, M. & Değirmenci, S. Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals. J Math Chem 37, 27–36 (2005). https://doi.org/10.1007/s10910-004-7661-5
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DOI: https://doi.org/10.1007/s10910-004-7661-5