Calculation of 4-Center Coulomb Repulsion Matrix Elements in a Basis of Exponential Type Spherical AO Using 9-Dimensional Polyspherical Harmonics |
| |
Authors: | B K Novosadov |
| |
Institution: | (1) M. V. Lomonosov Moscow State University, Russia |
| |
Abstract: | A method for calculating 4-center Coulomb repulsion integrals in a basis of exponential type AO with regular sectorial harmonics as angular terms is proposed. The initial integrals are represented as a partial differentiation operator with respect to the Cartesian coordinates of the centers of AO, acting on the scalar function which is a 4-center integral of s functions. Differentiation is performed by calculating the Fourier transform of this scalar function in 9-dimensional Euclidean space with the help of the sectorial harmonic argument summing theorem. Thus compact representation of quantum-chemical multicenter integrals is obtained in a basis of exponential type functions with arbitrary angular parts. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |