Accession Number:

ADA059533

Title:

The Evaluation of Matrix Elements with Generalized Spherical Gaussian Wavefunctions. Part I. Single Particle, One- and Two-Centre Forms.

Descriptive Note:

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

Corporate Author:

OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1978-08-28

Pagination or Media Count:

19.0

Abstract:

General expressions are provided for the two-centre matrix elements for the unity i.e., overlap, kinetic, and electrostatic potential energy operators evaluated in terms of the elements of a general set of Gaussian functions of the form r to the 2nl power Y sub lm r exp-alpha r-squared. The formulae derived are valid for all orders of n, l, and m. The single centre forms follow automatically from the two-centre forms in the vanishing separation limit. Author

Subject Categories:

  • Numerical Mathematics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE