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.
Teffanie Goh
Irma Avdic
Sarah Moe
Alex Delhumeau
Jacob Wardzala
Claire Jones
Ryan Choi
Ian Bongalonta
Kuntal Ghosh
Miah Turke
Calvin Raab
Jong Ho Choi