Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 322-327 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 112 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Dec 14 1984 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Adiabatic and self-consistent-field approximations for coupled vibrations : A simple two-mode comparison. / Roth, R. M.; Ratner, Mark A.
In: Chemical Physics Letters, Vol. 112, No. 4, 14.12.1984, p. 322-327.Research output: Contribution to journal › Article
}
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
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 -