The Evaluation of Matrix Elements With Generalized Spherical Gaussian Wavefunctions. Part II. Two Particle, Many-Centre Forms.
Technical rept. no. 2, 1 May 77-31 Apr 78,
OAKLAND UNIV ROCHESTER MICH DEPT OF CHEMISTRY
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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
- Quantum Theory and Relativity