Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules

Donald G. Truhlar, C. Alden Mead

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

A principle which should prove useful in computations of couled potential energy surfaces was proposed. In particular, a theorem where U1 and U2 were adiabtic electronic energy levels, with U2 the higher level by convention was proved. This paper proves a theorem which says that when one encounters a local minimum of the gap between two potential energy surfaces, almost always it was the shoulder of a conical intersection.

Original languageEnglish (US)
Article number032501
Pages (from-to)032501/1-032501/2
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume68
Issue number3
DOIs
StatePublished - Sep 1 2003

Fingerprint

Dive into the research topics of 'Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules'. Together they form a unique fingerprint.

Cite this