Solution of Multi-Center Molecular lntegrals of Slater-Type Orbitals

H. Tai

Chinese Journal of Physics

27卷4期（1989 / 08 / 01）

297 - 322

英文

Abstract the troublesome multi-center molecular integrals of Slater-type orbitals (STO) in molecular physics calculations can be evaluated by using the Fourier transform and proper coupling of the two-center exchange integrals. A numerical integration procedure then readily renders the final expression in which the integrand consists of well known special functions of arguments containing the geometrical arrangement of the nuclear centers and the exponents of the atomic orbitals. A practical procedure has been devised for the calculation of a general multi-center molecular integral coupling arbitrary Slater-type orbitals. Symmetry relations and asymptotic conditions are discussed. Explicit expressions of three-center - one-electron nuclear-attraction integrals and four-center - two-electron repulsion integrals for STO of principal quantum number n = 2 are listed. A few numerical results are given for the purpose of comparison.