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Topological study of reactive potential-energy surfaces from model diabatic states coupled to surrounding media
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
2007 (English)In: Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, E-ISSN 1793-6888, Vol. 6, no 4, 869-883 p.Article in journal (Refereed) Published
Abstract [en]

Reaction paths are studied with the help of diabatic potential-energy surfaces coupled in a generic external field. We show that all putative geometrical and topological features of two-dimensional (2D) potential-energy surfaces for an isomerization can be generated with a model consisting of strictly diabatic harmonic 2D wells coupled in a static (yet uniform) external field. For a large class of three-state models, we provide a phase diagram of possible topologies in the relevant parameter space for three-state models. By following the shift in diabatic electronic amplitudes (denoted by {vertical bar c(k)vertical bar(2)}) in coherent quantum states produced in the field, we assess whether the models within each phase can produce reaction paths visiting regions of configurational space that are structurally similar to the diabatic transition state.

Place, publisher, year, edition, pages
2007. Vol. 6, no 4, 869-883 p.
Keyword [en]
diabatic states, potential-energy surfaces, topology, structural similarity, reaction paths
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-112999DOI: 10.1142/S0219633607003350ISI: 000252615400017OAI: oai:DiVA.org:uu-112999DiVA: diva2:289593
Available from: 2010-01-25 Created: 2010-01-25 Last updated: 2017-12-12Bibliographically approved

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