Accession Number:

ADA279609

Title:

Atomic Orbital Basis Sets for Molecular Interactions

Descriptive Note:

Technical rept. no. 7

Corporate Author:

FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT

Report Date:

1994-05-16

Pagination or Media Count:

21.0

Abstract:

In preparation for computational work with molecular orbitals written as linear combinations of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian and a Gauss-Legendre quadrature, to express hydrogenic orbitals with the correct long-range dependence for collisions as contracted Gaussians, for a general case with varying effective charges.

Subject Categories:

  • Physical Chemistry
  • Theoretical Mathematics
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE