期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 2, 页码 215-223出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp077269q
关键词
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Through a fit to methanol CH overtone data, a previously developed 4-dimensional torsion-vibration Hamiltonian is extended to high CH stretch excitation as well as to high torsional excitation. The strength of the torsion-vibration coupling is found to increase with CH stretch excitation. Systematic patterns of near degeneracy (3-, 4-, and 6-fold) are found in different regions of quantum number space. In the region of the CH fundamentals, an approximate adiabatic separation of the torsion (slow degree of freedom) from the CH stretches (fast degrees of freedom) accounts for the pattern of the energy levels and for the signs of the torsional tunneling splittings. For the higher CH overtones (V-CH >= 4), a diabatic representation accounts for the torsional structure obtained from the fully coupled calculation and for certain trends found in the pattern of the energy levels.
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