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

Donald G. Truhlar, C. Alden Mead

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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

Bibliographical note

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Copyright 2020 Elsevier B.V., All rights reserved.

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