On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei

C. Alden Mead, Donald G Truhlar

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702 Scopus citations

Abstract

We show how the presence of a conical intersection in the adiabatic potential energy hypersurface can be handled by including a new vector potential in the nuclear-motion Schrödinger equation. We show how permutational symmetry of the total wave function with respect to interchange of nuclei can be enforced in the Born-Oppenheimer approximation both in the absence and the presence of conical intersections. The treatment of nuclear-motion wave functions in the presence of conical intersections and the treatment of nuclear-interchange symmetry in general both require careful consideration of the phases of the electronic and nuclear-motion wave functions, and this is discussed in detail.

Original languageEnglish (US)
Pages (from-to)2284-2296
Number of pages13
JournalThe Journal of chemical physics
Volume70
Issue number5
DOIs
StatePublished - Jan 1 1979

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