Non-Applicability for the Li(+) - H2 Ion Molecule System of an INDO Potential Energy Surface or of the Approximate Monopole-Transition Moment Long Range Force Expressions,
Abstract
Approximate monopole and transition moment methods have been customarily used for calculating long-range intermolecular forces in biological systems. These long-range forces are a major factor in governing the interaction of rare gases with physiological substrates. To test the reliability of of these calculation methods, the customary approximations were applied to one of the simplest systems (Li(+) + H2) and the results were compared with a rigorous calculation which is possible for this case. The agreement between the intermolecular energies calculated by the two methods was not satisfactory and the approximate long-range expressions were not applicable. Comparison with accurate calculations suggest an approach to the realization of better approximations for these forces. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1971
- Accession Number
- AD0723217
Entities
People
- Joyce J. Kaufman
- R. Predny
Organizations
- Johns Hopkins University