The rotation-torsion spectrum of CD2HOH

L. H. Coudert, R. A. Motiyenko,L. Margules, F. Tchana Kwabia

JOURNAL OF MOLECULAR SPECTROSCOPY(2021)

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摘要
New transitions are reported in the submillimeter wave, terahertz, and far-infrared rotation-torsion spectrum of doubly-deuterated methanol CD2HOH. The newly assigned transitions allow us to spectroscopically characterize torsional states with 0 <= K <= 12 and 0 <= v(tau)<= 2. Three line position analyses are carried out. In the first one, restricted to rotation-torsion lines involving torsional states with 3 <= K <= 12 and v(tau)<= 2, rotational energies are evaluated with a J(J+1) Taylor-type expansion for each torsional state. 4853 transitions were accounted for with a unitless standard deviation of 11.4. In the second analysis, 126 torsional subband centers are fitted to obtain refined torsional parameters including the hindering potential. In the third analysis, 5911 rotation-torsion transitions involving torsional states with v(tau)<= 2, and J <= 26 are reproduced with a unitless standard deviation of 3.2 using a four-dimensional rotation-torsion fitting Hamiltonian.
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关键词
CD2HOH,Internal rotation,Rotation-torsion,Asymmetrical methyl group,Hindering potential,Line-position analysis,Submillimeter wave,Terahertz,Far-infrared,4-dimensional model
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