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

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 (2n+l) 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)

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 28, 1978
Accession Number
ADA059533

Entities

People

  • P. P. Schmidt

Organizations

  • Oakland University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Bessel Functions
  • Chemistry
  • Coefficients
  • Contracts
  • Convolution Integrals
  • Diatomic Molecules
  • Infinite Series
  • Integrals
  • Michigan
  • Military Research
  • Molecular Physics
  • Physics
  • Potential Energy
  • Security
  • Test And Evaluation
  • Universities

Readers

  • Calculus or Mathematical Analysis