Reduced Hamiltonian up to the eighth order for the CH[sub 3]OH molecule

Journal Article · Fri Oct 01 04:00:00 EDT 1993 · Journal of Molecular Spectroscopy; (United States)

DOI:https://doi.org/10.1006/jmsp.1993.1253· OSTI ID:5623856

Tang, Jian; Takagi, Kojiro ^[1]

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1. Toyama Univ., Gofuku (Japan)

The reduction of the torsion-rotational Hamiltonian for CH[sub 3]OH-type molecules into an effective Hamiltonian including only experimentally determinable parameters is discussed. Reduced Hamiltonians of the fourth, sixth, and eighth orders are given, which include 22, 50, and 95 parameters, respectively. A rule is given to write the reduced Hamiltonians higher than the eighth order. In the fourth-order reduced Hamiltonian, it is shown that parameters generally used by previous researchers cannot be determined independently; the k[sub 6](P[sub [gamma]]P[sub a], cos 3[sub [gamma]]) term should be replaced by k[sub 6](p[sub [gamma]]P[sub b], cos 3[sub [gamma]]) when k[sub 7] and V[sub 6] are included.

• OSTI ID: 5623856
• Journal Information: Journal of Molecular Spectroscopy; (United States), Journal Name: Journal of Molecular Spectroscopy; (United States) Vol. 161:2; ISSN JMOSA3; ISSN 0022-2852
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400102* -- Chemical & Spectral Procedures
ALCOHOLS
DATA
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
HAMILTONIANS
HYDROXY COMPOUNDS
INFORMATION
LASER SPECTROSCOPY
MATHEMATICAL OPERATORS
METHANOL
NUMERICAL DATA
ORDER PARAMETERS
ORGANIC COMPOUNDS
QUANTUM OPERATORS
ROTATIONAL STATES
SPECTROSCOPY