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

Mead, C. Alden, Truhlar, Donald G.·1979·The Journal of Chemical Physics
DOI 10.1063/1.437734
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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.

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Metadata

Authors
Mead, C. A., & Truhlar, D. G.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1979-03-01
Volume
70
Issue
5
Pages
2284-2296
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.437734
OpenAlex
W2007638331
Cited by
875
References
0
FWCI
2.10
Type
journal article
Language
en
Update notices
correction (1983-05-15)
Open access
closed

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CoChat. (2026). Citation check: On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei. https://app.cochat.ai/papers/10.1063/1.437734
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Mead, C. A., & Truhlar, D. G. (1979). On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei. The Journal of Chemical Physics. https://doi.org/10.1063/1.437734

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