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Generalized electronic diabatic approach to structural similarity and the Hammond postulate
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
2007 (Swedish)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 107, no 2, 382-395 p.Article in journal (Refereed) Published
Abstract [en]

We revisit the notion of structural similarity along a reaction path within the context of a generalized electronic diabatic (GED) molecular model. In this approach, a reaction involving two closed-shell stable species is described as the evolution of a quantum state that superimposes at least three diabatic electronic species (reactant, product, and an open-shell transition state) coupled by an external electromagnetic field. Reactant and product amplitudes in this general state are also modulated by changing the geometry of a system of classical positive charges interacting with the electrons. By mapping these amplitudes over nuclear configurational space, we can follow the total quantum state along a reaction coordinate and establish its similarity to each of the diabatic species. As a result, chemical processes, and useful notions such as those of energy barriers and the Hammond postulate, emerge as consequence of Franck-Condon-like transitions between quantum states.

Place, publisher, year, edition, pages
2007. Vol. 107, no 2, 382-395 p.
Keyword [en]
diabatic states, energy barriers, transition state, Hammond postulate, reaction probabilities
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-24304DOI: 10.1002/qua.21157ISI: 000242652700018OAI: oai:DiVA.org:uu-24304DiVA: diva2:52078
Available from: 2007-02-05 Created: 2007-02-05 Last updated: 2017-12-07Bibliographically approved

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