Evaluation of three-center two-electron repulsion integrals over Slater orbitals
Telhat Özdogan,
Maria Belen Ruiz
Abstract:The Slater orbitals are the natural basis functions in quantum molecular calculations. Threecenter repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear conformation of the atomic centers. These integrals have been expressed as a linear combination of three-center one-electron overlap integrals, and those have been calculated using auxiliary functions in terms of one-electron auxiliary integrals. Only one infinite expansion has b… Show more
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