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A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. II. The Two-Center Exchange Integrals

1951; American Institute of Physics; Volume: 19; Issue: 12 Linguagem: Inglês

10.1063/1.1748101

1520-9032

Klaus Rüdenberg,

Quantum Mechanics and Non-Hermitian Physics

The problem of the two-center exchange integrals is solved in the most general way for Slater-type atomic orbitals with integral effective quantum numbers. No other restrictions are placed upon effective quantum numbers and effective nuclear charges, The integrals are expressed linearly in terms of certain auxiliary functions. A rule for finding the coefficients is given. The coefficients are explicitly computed for all cases involving orbitals with the quantum numbers 1, 2, and 3. The auxiliary functions are discussed in detail. The existing literature is reviewed, and a survey of present tables is made.