In memory of Herbert W. Jones (1927-2002) (original) (raw)
2004, International Journal of Quantum Chemistry
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Prolate spheroidal two-center coordinates, which are often used in quantum-mechanical calculations of molecular structures, are discussed. The formulas and the method of computing the molecular two-center integrals with v = 1, 2, 3, 4 are exposed. |Xvlm(a)> represents a Slater atomic orbital (SAO) centered at the nucleus a. A program for the computation of these integrals on digital electronic computers (DEC) has been written in the standard international algebraic language ALGOL; it has been checked by the authors and used in quantum-mechanical computations.
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