TY - JOUR
T1 - Adiabatic and self-consistent-field approximations for coupled vibrations
T2 - A simple two-mode comparison
AU - Roth, R. M.
AU - Ratner, Mark A.
N1 - Funding Information:
We thank R.B. Gerber for close collaboration and valuable insights on the SCF technique. We are grateful to the Chemistry Division of the AR0 and the NSF for partial support of this work. We thank George Schats and Grady Carney for helpful remarks, and the refereef or specially incisive comments.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1984/12/14
Y1 - 1984/12/14
N2 - A simple coupled harmonic oscillator model is used to test the SCF and adiabatic approximations for coupled-mode systems. Both approximations are quite good; both fail when the unperturbed frequencies of the two modes approach degeneracy. While for two-mode systems the approximations are roughly comparable, for real molecules, the more easily applied SCF is preferable. Semiclassical quantization may be used with both approximations.
AB - A simple coupled harmonic oscillator model is used to test the SCF and adiabatic approximations for coupled-mode systems. Both approximations are quite good; both fail when the unperturbed frequencies of the two modes approach degeneracy. While for two-mode systems the approximations are roughly comparable, for real molecules, the more easily applied SCF is preferable. Semiclassical quantization may be used with both approximations.
UR - http://www.scopus.com/inward/record.url?scp=48549108761&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=48549108761&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(84)85751-6
DO - 10.1016/0009-2614(84)85751-6
M3 - Article
AN - SCOPUS:48549108761
VL - 112
SP - 322
EP - 327
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4
ER -