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Quantum Chemical PES Calculations: The Proton Transfer Reactions

  • Chapter
Properties of Chemically Interesting Potential Energy Surfaces

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 56))

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Abstract

In this chapter we discuss

  • ▸ the characterization and visualization of selected reaction PES (proton transfer reactions, Sect. 4.1),

  • ▸ how approximations in the quantum chemical methods may determine the quality of reaction PES (Sect. 4.2), both along with

  • ▸ recent results for bimolecular single proton transfer reactions in comparison to experimental data.

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Authors and Affiliations

  1. Sektion Chemie, Universität Leipzig, O-7010, Leipzig, Deutschland

    D. Heidrich

  2. Sektion Mathematik, Universität Leipzig, O-7010, Leipzig, Deutschland

    W. Kliesch & W. Quapp

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  1. D. Heidrich
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  2. W. Kliesch
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  3. W. Quapp
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Heidrich, D., Kliesch, W., Quapp, W. (1991). Quantum Chemical PES Calculations: The Proton Transfer Reactions. In: Properties of Chemically Interesting Potential Energy Surfaces. Lecture Notes in Chemistry, vol 56. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93499-5_4

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  • DOI: https://doi.org/10.1007/978-3-642-93499-5_4

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