Potential Energy Surfaces of Unusual Double Proton Transfer Reactions

Guntram Rauhut () and Stefan Schweiger
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Guntram Rauhut: Universität Stuttgart, Institut für Theoretische Chemie
Stefan Schweiger: Universität Stuttgart, Institut für Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 323-331 from Springer

Abstract: 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.

Keywords: Potential Energy Surface; Solvent Effect; Proton Transfer Reaction; Minimum Energy Path; Stepwise Mechanism (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_30

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DOI: 10.1007/3-540-26589-9_30

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