Accession Number:

AD0723217

Title:

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,

Descriptive Note:

Corporate Author:

JOHNS HOPKINS UNIV BALTIMORE MD DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1971-01-01

Pagination or Media Count:

32.0

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

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE