Dropdown navigation
Potential Energy Surfaces and Conical Intersections


Computational chemistry is an increasingly useful tool in modern chemistry. Quantum chemical calculations can routinely predict properties of molecules with sufficient accuracy.
At the heart of most quantum mechanical chemistry calculations is the potential energy surface of the molecule; this, and interactions between different surfaces can provide insight into the quantum chemical processes that occur within the molecule.

This mini-site provides a brief concise introduction to the subject of potential energy surfaces in small molecules, their calculation and the effects of intersecting topologies, in particular, the conical intersection.
For further mention of the rationale behind the site, please see the 'About the site' section. You can also find contact, acknowledgement and browser resources information there.

Oxygen-ozone potential energy surface
Potential energy surface for the O2 + O2 → O3 + O reaction - featured on the cover of Science magazine, 20th March, 1998.
© Created by David Lauvergnat and David Benoit, UCL

« Previous | Next »