skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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)]

Abstract

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.}

Authors:
 [1];  [2];  [3]
  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)
Publication Date:
OSTI Identifier:
335584
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 110; Journal Issue: 15; Other Information: PBD: Apr 1999
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 40 CHEMISTRY; ELECTRONIC STRUCTURE; ENERGY TRANSFER; WAVE FUNCTIONS; POTENTIAL ENERGY

Citation Formats

Kendrick, B K, Mead, C A, and Truhlar, D G. 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)]. United States: N. p., 1999. Web. doi:10.1063/1.478670.
Kendrick, B K, Mead, C A, & Truhlar, D G. 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)]. United States. doi:10.1063/1.478670.
Kendrick, B K, Mead, C A, and Truhlar, D G. Thu . "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)]". United States. doi:10.1063/1.478670.
@article{osti_335584,
title = {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)]},
author = {Kendrick, B K and Mead, C A and Truhlar, D G},
abstractNote = {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.}},
doi = {10.1063/1.478670},
journal = {Journal of Chemical Physics},
number = 15,
volume = 110,
place = {United States},
year = {1999},
month = {4}
}