Comment on {open_quotes}On the Longuet-Higgins phase and its relation to the electronic adiabatic{endash}diabatic transformation angle{close_quotes} [J. Chem. Phys. {bold 107}, 2694 (1997)]

Journal Article · Thu Apr 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478670· OSTI ID:335584

Kendrick, B K ^[1]; Mead, C A ^[2]; Truhlar, D G ^[3]

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1. Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. 92 Bartram Road, Savannah, Georgia 31411 (United States)
3. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

We show that the new equation for nuclear motion obtained by Baer {ital et al.} is based on an invalid and self-contradictory approximation, and leads to incorrect results for the wave functions, energy levels, degeneracies, and matrix elements. Baer{close_quote}s conclusion about the connection between the Longuet{endash}Higgins (LH) phase and the adiabatic-diabatic transformation (ADT) angle is also shown to be incorrect. Applications of the method by Baer {ital et al.} are shown to contain further errors. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 335584
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ELECTRONIC STRUCTURE
ENERGY TRANSFER
POTENTIAL ENERGY
WAVE FUNCTIONS