Beyond Born-Oppenheimer: molecular dynamics through a conical intersection.

来自 NCBI

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阅读量：

117

作者：

GA Worth，LS Cederbaum

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摘要：

Nonadiabatic effects play an important role in many areas of physics and chemistry. The coupling between and nuclei may, for example, lead to the 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.

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关键词：

nonadiabatic dynamics vibronic coupling photochemistry diabatic states ultrafast processes

DOI：

10.1146/annurev.physchem.55.091602.094335

被引量：

639

年份：

2004