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On the thermodynamic characteristics of the benzene … Ar2 complex: An application of the ab initio intermolecular potential

✍ Scribed by Jaroslav Vacek; Pavel Hobza

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
474 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

The benzene ... Ar, cluster was studied by constant energy molecular dynamics simulations using the ab initio intermolecular potential for the benzene ... Ar interaction.

The relative population of the energetically less favorable one-sided structure was found to be higher that the population of the global minimum (two-sided structure). The preference of the energetically less stable structure was explained by the entropy effect. The thermodynamic functions (entropy, internal energy, and free energy) were calculated independently by integration of the canonical distribution function.

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A systematic ab initio investigation of the complexes rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored calculated o