Conical Intersections and Non Born-Oppenheimer Motion - Maple Application Center
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Conical Intersections and Non Born-Oppenheimer Motion

: Scott Kaiser
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The Born-Oppenheimer approximation--that we may treat electronic and nuclear motion as occuring on different timescales--is ubiquitous in modern quantum chemistry and is crucial to our understanding and reasoning about chemical systems. In the vicinity of a conical intersection, however, the nonadibatic coupling between different electronic energy states grows rapidly, leading to a breakdown in the Born-Oppenheimer approximation. In this paper I explore conical intersections through the lens of the Born-Oppenheimer approximation and describe their relevance to isomerization reactions in photochemistry. The ethylene system is used as a model to consider more complex photochemical systems. 

Application uses the Maple Quantum Chemistry Toolbox.


Application Details

Publish Date: March 06, 2023
Created In: Maple 2022
Language: English

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