Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 3018-3026
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
An internal coordinate Hamiltonian model has been constructed to model torsional motion in the OH stretching vibrational overtone region of methanol, CH3OH. The model includes harmonic couplings between OH and CH stretching vibrations and Fermi resonance interactions between OH stretches and COH bends and between CH stretches and CH2 bends. A symmetrized basis set has been used to form block diagonal Hamiltonian matrices with strong resonance couplings off-diagonal. Observed torsional levels of the excited vibrational states have been used as data in a least squares optimization of the model parameters, some of which have been estimated by ab initio calculations. The experimentally observed increase in the effective torsional barrier in moving to highly excited OH stretching states has been explained by the model. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479583
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