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Calculation of 4-Center Coulomb Repulsion Matrix Elements in a Basis of Exponential Type Spherical AO Using 9-Dimensional Polyspherical Harmonics

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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.

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Authors and Affiliations

  1. M. V. Lomonosov Moscow State University, Russia

    B. K. Novosadov

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  1. B. K. Novosadov
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Novosadov, B.K. Calculation of 4-Center Coulomb Repulsion Matrix Elements in a Basis of Exponential Type Spherical AO Using 9-Dimensional Polyspherical Harmonics. Journal of Structural Chemistry 43, 383–389 (2002). https://doi.org/10.1023/A:1020372612789

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  • DOI: https://doi.org/10.1023/A:1020372612789

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