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

摘要

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)