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Conundrums in Chemical Physics
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
2013 (English)In: Advances in Quantum Chemistry, ISSN 0065-3276, Vol. 66, 31-111 p.Article in journal (Refereed) Published
Abstract [en]

In this review, we identify several fundamental concepts and models that have been challenging to students and teachers: (1) the Marcus theory of electron transfer reactions; (2) the Landau–Zener model for diabatic transitions; (3) the concept of reaction path curvature as illustrated by the affine transformation; and (4) a progression of stochastic models: the Langevin equation, the Fokker–Planck equation, and Kramers’ theory of phase space diffusion as embodied in the Klein–Kramers equation.

The gravamen of the work is the connection between Kramers’ version of Transition State theory in the context of phase space diffusion. These classical concepts are then transferred to the realm of quantum chemistry, where we outline a program for tracking ensembles of time-dependent wave functions in analogy with their classical counterparts by means of a superoperator space and a Trace Algebra.

Place, publisher, year, edition, pages
New York: Elsevier, 2013. Vol. 66, 31-111 p.
Keyword [en]
Transition State Theory, Kramers Theory
National Category
Natural Sciences
Research subject
Quantum Chemistry
URN: urn:nbn:se:uu:diva-214695DOI: 10.1016/B978-0-12-408099-7.00002-7OAI: oai:DiVA.org:uu-214695DiVA: diva2:685361
Available from: 2014-01-09 Created: 2014-01-09 Last updated: 2014-02-17Bibliographically approved

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