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Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model

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Theoretical Methods in Condensed Phase Chemistry

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 5))

Abstract

A mixed molecular orbital and valence bond (MOVB) method has been developed and applied to chemical reactions. In the MOVB method, a diabatic or valence bond (VB) state is defined with a block-localized wave function (BLW). Consequently, the adiabatic state can be described by the superposition of a set of critical adiabatic states. Test cases indicate the method is a viable alternative to the empirical valence bond (EVB) approach for defining solvent reaction coordinate in the combined quantum mechanical and molecular mechanical (QM/MM) simulations employing explicit molecular orbital methods.

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Authors and Affiliations

  1. Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN, 55455

    Jiali Gao & Yirong Mo

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  1. Jiali Gao
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  2. Yirong Mo
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  1. Albert Einstein College of Medicine, New York City, USA

    Steven D. Schwartz

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© 2002 Kluwer Academic Publishers

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Gao, J., Mo, Y. (2002). Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model. In: Schwartz, S.D. (eds) Theoretical Methods in Condensed Phase Chemistry. Progress in Theoretical Chemistry and Physics, vol 5. Springer, Dordrecht. https://doi.org/10.1007/0-306-46949-9_9

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  • DOI: https://doi.org/10.1007/0-306-46949-9_9

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-6687-4

  • Online ISBN: 978-0-306-46949-7

  • eBook Packages: Springer Book Archive

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