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

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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.

Author(s):
White, A.
Author Organization(s):
DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION MELBOURNE (AUSTRALIA)
Descriptive Note:
Technical note
Pagination:
0029

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
DSTO-TN-0302, DODA-AR-011-549
Monitor Series:
AR-011-549, X5
 Subject Terms
Joint Capability Areas:
JCA_5_Command and Control; JCA_3.2_Engagement; JCA_3_Force Application; JCA_3.2.1_Kinetic Means; JCA_5.2.3_Share Knowledge and Situational Awareness; JCA_5.2_Understand; JCA_5.5_Direct; JCA_5.5.1_Communicate Intent and Guidance; JCA_1_Force Support; JCA_6.4.1_Secure Information Exchange; JCA_6_Net Centric; JCA_1.2_Force Preparation; JCA_3.2.2_Non-Kinetic Means; JCA_6.2.1_Information Sharing; JCA_6.2.2_Computing Services; JCA_1.2.3_Educating; JCA_5.5.2_Task; JCA_6.4_Information Assurance
Communities of Interest:
Weapons Technologies
Descriptor(s):
*PHYSICOCHEMICAL PROPERTIES, EXPLOSIVES, GASES, HIGH ENERGY, COMBUSTION, MOLECULE MOLECULE INTERACTIONS, AUSTRALIA, ENERGETIC PROPERTIES, GROUPS(MATHEMATICS), LORENTZ FORCE, MOLECULAR DYNAMICS
Field(s)/Group(s):
Physical Chemistry, Atomic and Molecular Physics and Spectroscopy
Keyword(s):
AB INITIO CALCULATIONS, FOREIGN REPORTS, LORENTZ BERTHELOT MIXING RULES, INTERMOLECULAR POTENTIAL, ENERGETIC MATERIALS
Report Date:
2000 Aug 01
Creation Date:
2000 Nov 01