Accession Number:

ADA383066

Title:

Intermolecular Potentials of Mixed Systems: Testing the Lorentz-Berthelot Mixing Rules with Ab Initio Calculations

Descriptive Note:

Technical note

Corporate Author:

DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION MELBOURNE (AUSTRALIA)

Personal Author(s):

Report Date:

2000-08-01

Pagination or Media Count:

29.0

Abstract:

The Lorentz-Berthelot mixing rules are extensively used for estimating intermolecular potential parameters between pairs of non-identical molecules ij from those between pairs of identical molecules ii and jj. Ab initio molecular calculations allow direct estimation of intermolecular potentials in all three systems and hence afford a method of testing the Lorentz-Berthelot mixing rules.

Subject Categories:

  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE