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Solvent Mean Force Perturbations of Molecular Vibration, Isomerization and Dissociation

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Reaction Dynamics in Clusters and Condensed Phases

Part of the book series: The Jerusalem Symposia on Quantum Chemistry and Biochemistry ((JSQC,volume 26))

Abstract

The mean force potential represents the effect of solvent-solute interactions on solvation thermodynamics, and thus on solute chemical potentials and equilibrium constants. Chemical reaction dynamics, on the other hand, may involve additional non-equilibrium contributions to the solvation of short-lived intermediates. Nevertheless, the solvent mean force potential places significant constraints on reaction dynamics as well as thermodynamics by defining the equilibrium structure of the entire reactive potential surface. Perturbed hard sphere fluid theories [1–3], which make optimal use of analytical Statistical mechanical expressions for the thermodynamic properties of hard sphere fluids in predicting the properties of real liquids, offer an appealing formalism for modeling such effects [4–6].

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Author information

Authors and Affiliations

  1. Department of Chemistry, Purdue University, West Lafayette, IN, 47907-1393, USA

    Dor Ben-Amotz & Luís E. S. De Souza

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  1. Dor Ben-Amotz
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  2. Luís E. S. De Souza
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Editor information

Editors and Affiliations

  1. The Israel Academy of Sciences and Humanities, Jerusalem, Israel

    J. Jortner

  2. The Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, Israel

    R. D. Levine

  3. Institut de Biologie Physico-Chimique (Fondation Edmond de Rothschild), Paris, France

    B. Pullman

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© 1994 Springer Science+Business Media Dordrecht

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Ben-Amotz, D., De Souza, L.E.S. (1994). Solvent Mean Force Perturbations of Molecular Vibration, Isomerization and Dissociation. In: Jortner, J., Levine, R.D., Pullman, B. (eds) Reaction Dynamics in Clusters and Condensed Phases. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0786-0_30

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  • DOI: https://doi.org/10.1007/978-94-011-0786-0_30

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4337-3

  • Online ISBN: 978-94-011-0786-0

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