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Erschienen in:
2005 | OriginalPaper | Buchkapitel
Potential Energy Surfaces of Unusual Double Proton Transfer Reactions
verfasst von : Guntram Rauhut, Stefan Schweiger
Erschienen in: High Performance Computing in Science and Engineering’ 04
Verlag: Springer Berlin Heidelberg
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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.