BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection

Author:

Worth Graham A.1,Cederbaum Lorenz S.2

Affiliation:

1. Department of Chemistry, King's College London, The Strand, London, WC2R 2LS, United Kingdom;

2. Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany;

Abstract

▪ Abstract  Nonadiabatic effects play an important role in many areas of physics and chemistry. The coupling between electrons and nuclei may, for example, lead to the formation of a conical intersection between potential energy surfaces, which provides an efficient pathway for radiationless decay between electronic states. At such intersections the Born-Oppenheimer approximation breaks down, and unexpected dynamical processes result, which can be observed spectroscopically. We review the basic theory required to understand and describe conical, and related, intersections. A simple model is presented, which can be used to classify the different types of intersections known. An example is also given using wavepacket dynamics simulations to demonstrate the prototypical features of how a molecular system passes through a conical intersection.

Publisher

Annual Reviews

Subject

Physical and Theoretical Chemistry

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