Conical Intersections in Dynamics and Spectroscopy - Maple Application Center
Application Center Applications Conical Intersections in Dynamics and Spectroscopy

Conical Intersections in Dynamics and Spectroscopy

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

Conical intersections (CIs) occur when adiabatic potential energy surfaces (PES)  intersect. These points provide the ability for a system to undergo rapid diabatic relaxations from one energy surface to another. Consequently, they also fall outside of the Born-Oppenheimer regime. Conical intersections are important to understanding chemical dynamics, such as in the case relaxation from an excited to a ground state occurs. Rotation in configuration space around a CI point introduces a phase shift in the electronic wavefunction, known as the Berry phase. Advanced femtosecond optical spectroscopy has been able to show experimentally the role CIs play in chemical dynamics. 

Application uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 07, 2023
Created In: Maple 2022
Language: English

More Like This

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