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Ab initio Studies of Reaction Paths in Excited-State Hydrogen-Transfer Processes

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The Reaction Path in Chemistry: Current Approaches and Perspectives

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 16))

Abstract

The reaction path concept is nowadays widely employed for the qualitative characterization of chemical reaction dynamics, see [1–3] for reviews. The availability of analytic energy gradients in ab initio calculations, in particular at the self-consistentfield (SCF) and second-order Moller- Plesset (MP2) levels, has allowed the systematic determination of reaction paths even for relatively large polyatomic systems [2]. Nearly all of these applications have been concerned with the potential-energy (PE) surface of the electronic ground state.

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Author information

Authors and Affiliations

  1. Institute of Physics, Polish Academy of Sciences, 02 668, Warsaw, Poland

    Andrzej L. Sobolewski

  2. Institute of Physical and Theoretical Chemistry, Technical University of Munich, 85748, Garching, Germany

    Wolfgang Domcke

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  1. Andrzej L. Sobolewski
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  2. Wolfgang Domcke
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  1. Fakultät für Chemie und Mineralogie, Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

    Dietmar Heidrich

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Sobolewski, A.L., Domcke, W. (1995). Ab initio Studies of Reaction Paths in Excited-State Hydrogen-Transfer Processes. In: Heidrich, D. (eds) The Reaction Path in Chemistry: Current Approaches and Perspectives. Understanding Chemical Reactivity, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8539-2_11

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  • DOI: https://doi.org/10.1007/978-94-015-8539-2_11

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-4586-7

  • Online ISBN: 978-94-015-8539-2

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