Accession Number:

ADA050249

Title:

Quantum Chemistry, Chemisorption, and Erosion. I. Properties of Diatomic Molecules,

Descriptive Note:

Corporate Author:

BALLISTIC RESEARCH LABS ABERDEEN PROVING GROUND MD

Personal Author(s):

Report Date:

1977-10-01

Pagination or Media Count:

33.0

Abstract:

A method has been developed for performing accurate total energy calculations using the X-alpha theory without the usual arbitrariness in selection of calculational parameters. The use of relatively high alpha-values and atomic sphere radii in the ratio of their atomic covalent radii led to results in agreement with experiment for dissociation energies and equilibrium separation distances in NO, CO, and SN. In addition, a method of obtaining dipole moments is given. The importance of these quantities in a model of erosion is discussed along with suggestions for further research. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Nuclear Physics and Elementary Particle Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE