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Potential Energy Surfaces of Unusual Double Proton Transfer Reactions

In: High Performance Computing in Science and Engineering’ 04

Author

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  • Guntram Rauhut

    (Universität Stuttgart, Institut für Theoretische Chemie)

  • Stefan Schweiger

    (Universität Stuttgart, Institut für Theoretische Chemie)

Abstract

Quantum chemical calculations at the MP2/[aug]-cc-pVDZ level were used to generate a two-dimensional potential energy surface for an unusual double proton transfer reaction in which the region around the transition state is characterized by a plateau of almost constant energy. A cut of the first electronically excited singlet state potential energy surface along the ground-state reaction path was computed using time-dependent density functional theory. In addition, solvent effects which lead to significant changes of the surface were studied using a self-consistent reaction field approach.

Suggested Citation

  • Guntram Rauhut & Stefan Schweiger, 2005. "Potential Energy Surfaces of Unusual Double Proton Transfer Reactions," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering’ 04, pages 323-331, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26589-4_30
    DOI: 10.1007/3-540-26589-9_30
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