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Local Field Representation of Surrounding Medium Effects. From Liquid Solvent to Protein Core Effects;

  • Chapter
Quantum Theory of Chemical Reactions

Part of the book series: Quantum Theory Chemical Reactions ((QTCR,volume 2))

Abstract

An effective Schrödinger equation describing a small portion of a larger (macroscopic) system is derived from a general quantum/statistical mechanical approach. Only electrostatic interactions are allowed for between the subsystem. The effect of the environment (large position) on the solute (small position) is represented with a temperature dependent electrostatic potential. It is shown that, in general, this potential depends on the electronic wave function of the solute. This feature leads to a non-linear Schrödlnger equation. The non-linearity is being represented via the. moments of the. solute electronic density. In thu manner an adequate, framework is worked out which permits the. discussion of several local field theories of solvent effects that would otherwise Amain as singular models. A description of systems as digerent as diluted Liquid, solid or matrix solutions, defaults in crystalline environments, solvated electrons, and reactive subsystems in globular proteins can be given within this rather flexible theoretical approach.

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Author information

Authors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, CNRS, 23 rue du Maroc, 75019, Paris, France

    O. Tapia

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  1. O. Tapia
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Editor information

Editors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, CNRS, Paris, France

    Raymond Daudel

  2. CNRS, Institut de Biologie Physico-Chimique, Paris, France

    Alberte Pullman

  3. CNRS, Laboratoite de Chimie Théorique, Université de Paris Sud, Orsay, France

    Lionel Salem

  4. CNRS, Université Louis Pasteur, Strasbourg, France

    Alain Veillard

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© 1980 D. Reidel Publishing Company

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Tapia, O. (1980). Local Field Representation of Surrounding Medium Effects. From Liquid Solvent to Protein Core Effects;. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory Chemical Reactions, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-9716-1_2

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  • DOI: https://doi.org/10.1007/978-94-010-9716-1_2

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-9718-5

  • Online ISBN: 978-94-010-9716-1

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