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

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.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2000
Accession Number
ADA383066

Entities

People

  • A. White

Organizations

  • Defence Science and Technology Group

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Australia
  • Carbon Monoxide
  • Carbonyl Complexes
  • Chemistry
  • Computational Chemistry
  • Detonations
  • Dielectric Gases
  • Electrons
  • Energetic Materials
  • Equations
  • Equations Of State
  • Explosives
  • First Principles Calculations
  • High Pressure
  • Materials
  • Materials Laboratories
  • Molecules

Fields of Study

  • Chemistry

Readers

  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Statistical inference.