The Evaluation of Matrix Elements With Generalized Spherical Gaussian Wavefunctions. Part II. Two Particle, Many-Centre Forms.
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 Moshinsky's solid harmonic addition theorem are used to derive the most compact expressions for the various matrix elements. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 1978
- Accession Number
- ADA059130
Entities
People
- P. P. Schmidt
Organizations
- Oakland University