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

Conical Intersections and Non Born-Oppenheimer Motion

: Scott Kaiser
Engineering software solutions from Maplesoft
This Application runs in Maple. Don't have Maple? No problem!
 Try Maple free for 15 days!

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

More Like This

Exchange-Correlation Functionals: GGA vs. Meta-GGA
Strong Electron Correlation and Multireference Methods
An Introduction to Phonon Polaritons in Hyperbolic Materials
Optical Control of Chemical Systems
Chemical Graph Theory and Benzenoid Graphs
Path Integral Quantum Mechanics and Molecular Dynamics
Quantum Mechanics of Infrared Spectroscopy
Conical Intersections in Dynamics and Spectroscopy