MOLECULAR ORBITALS FOR H2 BASED ON CENTRAL POTENTIALS AVERAGE HAMILTONIAN AND CORRELATION ENERGY
Abstract
This paper obtains a formula for the difference between the mean molecular energy of homonuclear diatomic hydrogen and a molecular energy equation used by the authors in J. Chem. Phys. 33, 1803 (1960). The difference is shown to be the sum of a potential energy term and a kinetic energy term when a correlation function is used to modify the mean energy. The error introduced by an approximate formula for the repulsion between the two electrons is examined. Experimental analysis shows that the original model is much more accurate near the equilibrium internuclear distance than was originally expected.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1962
- Accession Number
- AD0290742
Entities
People
- Edwin N. Lassettre
- James M. Peek
Organizations
- Air Force Cambridge Research Laboratories