Intermolecular Potentials of Mixed Systems: Testing the Lorentz-Berthelot Mixing Rules with Ab Initio Calculations
DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION MELBOURNE (AUSTRALIA)
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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.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy