Application of the Expansion Method for Spherical Harmonics for Computation of Two Center Overlap Integrals ()

[摘要] A method for calculation of two center overlap integrals for a pair of Slater type orbitals was developed by Mulliken et al. In this method the spherical polar coordinates for a pair of Slater type orbitals located at two different points are required to be transformed into a spheroidal coordinate set for calculation of two center overlap integrals. A new method, the expansion method for spherical harmonics, in which Slater type orbitals, located at two different points, are expressed in a common coordinate system has been applied for computation of two center overlap integrals. The new method for computation of two center overlap integrals is required to translate Slater type orbitals centered at two different points into the reference point for computation of two center overlap integrals. This work has been expanded the expansion method for spherical harmonics for computation of two center overlap integrals to

[学科分类] 化学（综合）