An intermolecular potential function model applied to acetylene dimer, carbon dioxide dimer, and carbon dioxide acetylene

Journal Article · Fri Feb 15 04:00:00 EST 1991 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.459855· OSTI ID:5937443

Muenter, J S ^[1]

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1. Department of Chemistry, University of Rochester, Rochester, New York 14627 (US)

A general model to describe intermolecular potential functions for weakly bound molecular complexes is described. The model is designed to be complex enough to reproduce many observed details of van der Waals molecules, yet be simple enough that the required input data are readily available. The distributed multipole picture of monomer charge distributions is used to calculate electrostatic energies and atom--atom Lennard-Jones terms describe repulsion and dispersion. The individual atom {ital C}{sub 6} coefficients are derived from long-range molecular {ital C}{sub 6} values and the {ital C}{sub 12} coefficients are based on conventional van der Waals atomic radii. This model is applied to (HCCH){sub 2}, (CO{sub 2}){sub 2}, and HCCH--CO{sub 2}. The resulting potential functions are compared in detail, with particular emphasis placed on understanding why (HCCH){sub 2} and (CO{sub 2}){sub 2} have such different structures.

• DOE Contract Number: FG02-87ER60514
• OSTI ID: 5937443
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 94:4; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETYLENE
ADDUCTS
ALKYNES
BINDING ENERGY
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
CHARGE DISTRIBUTION
COMPLEXES
DIMERS
ENERGY
HYDROCARBONS
INTERMOLECULAR FORCES
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
VAN DER WAALS FORCES