Torsion-vibration interactions in the CH{sub 3}-rocking and OH-bending fundamentals of C-13 methanol

Conference · Tue Dec 31 04:00:00 EST 1996

OSTI ID:437246

Predoi, A; Lees, R M ^[1]

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1. Univ. of New Brunswick, Fredericton (Canada)

A review is presented of recent work on the study of the molecular interactions observed in the CH{sub 3}-rocking and OH-bending bands of C-13 methanol. The main aim was to find the interaction constants and to estimate the contributions due to the torsional motion. The modelling was done using a Marquardt algorithm and a second order perturbation theory approach. The frequent Fermi mixing between states of the OH-bending and the first torsionally excited CH{sub 3}-rocking modes make it essential to study these bands jointly and not individually. The pattern of torsion-rotation energies for the OH-bending mode is inverted relative to that of the ground state, implying that the usual Hamiltonian used successfully for the ground state cannot describe the excited state energy manifold. With these findings, the author hope to contribute to better understanding of the torsion-vibration energy structure of the bending modes of methanol.

• OSTI ID: 437246
• Report Number(s): CONF-9606118--
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ABSORPTION SPECTROSCOPY
CARBON 13
LABELLED COMPOUNDS
MATHEMATICAL MODELS
METHANOL
PERTURBATION THEORY
TORSION
VIBRATIONAL STATES