THE TORSIONAL SPECTRUM OF MONO-DEUTERATED METHANOL CH$_2$DOH
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Date
2010
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Ohio State University
Abstract
Contrary to the isotopic specie of methanol with a symmetrical CH$_3$ or CD$_3$ methyl group, in the mono-deuterated species CH$_2$DOH the hindering potential no longer displays 3-fold symmetry and all moments of inertia depend on the angle of internal rotation.~{\bf 38} (1963) 54.} For this reason, this mono-deuterated species displays a fairly dense torsional spectrum difficult to compute and to assign. In this paper an analysis of the torsional spectrum of mono-deuterated methanol is presented. More than 40 torsional subbands have been assigned in the 20 to 800~cm$^{-1}$ region. The body of data available for CH$_2$DOH consists of these newly assigned subbands and of the already available ones.~{\bf 239} (2009) 204.} The observed torsional subbands are characterized by $K \leq 10$ and $v_t \leq 10$. For 23 subbands, the rotational structure could be analyzed and this provides us with a mean to check their torsional assignment. The positions of the subband centers were analyzed with a theoretical approach accounting for the dependence of the inertia tensor on the angle of internal rotation. This allowed us to reproduce 58 experimental wavenumbers with an RMS value of 0.12~cm$^{-1}$. The spectroscopic parameters corresponding to the hindering potential and to the inertia tensor were also retrieved.
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Author Institution: LISA, CNRS/Universites Paris Est et Paris Diderot; 61 Avenue du General de Gaulle, 94010 Creteil, France; Physikalisch-Chemisches Institut, Justus-Liebig-Universitat; Gie\ss en, 35392 Gie\ss en, Germany