Study of Two-Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One-Electron Integrals
1956; American Institute of Physics; Volume: 24; Issue: 2 Linguagem: Inglês
10.1063/1.1742457
ISSN1520-9032
AutoresKlaus Ruedenberg, Clemens Roothaan, Walter Jaunzemis,
Tópico(s)Advanced Physical and Chemical Molecular Interactions
ResumoThe problem of the two-center hybrid integrals is solved in a 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 one type of auxiliary functions. A method for finding the coefficients is given, and the latter are computed for all cases involving orbitals with quantum numbers 1 and 2. The auxiliary functions are discussed in detail, and methods given for their computation. The treatment developed for the hybrid integrals is shown to be applicable also to the two-center Coulomb integrals and to the one-electron integrals.
Referência(s)