Accession Number:

ADA059130

Title:

The Evaluation of Matrix Elements With Generalized Spherical Gaussian Wavefunctions. Part II. Two Particle, Many-Centre Forms.

Descriptive Note:

Technical rept. no. 2, 1 May 77-31 Apr 78,

Corporate Author:

OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1978-08-01

Pagination or Media Count:

21.0

Abstract:

General, algebraic expressions are provided for the two- three-, and four-centre electron repulsion integrals and for the various nuclear attraction integrals evaluated in terms of basis functions of the type r to the 2n l power Y sub lm r exp-alpha r-squared. The formulae derived are valid for all orders of n, l, and m for each wavefunction. Fourier transform methods together with Moshinskys solid harmonic addition theorem are used to derive the most compact expressions for the various matrix elements. Author

Subject Categories:

  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE