THE MICROWAVE SPECTRUM OF PARTIALLY DEUTERATED SPECIES OF DIMETHYL ETHER

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Title: THE MICROWAVE SPECTRUM OF PARTIALLY DEUTERATED SPECIES OF DIMETHYL ETHER
Creators: Lauvergnat, D.; Margules, L.; Motiyenko, R. A.; Guillemin, J.-C.; Coudert, L. H.
Issue Date: 2011
Publisher: Ohio State University
Abstract: Dimethyl ether is a molecule of astrophysical interest~{\bf 191} (1974) L79.} spectroscopically well characterized.~{\bf 504} (2009) 635.} It is one of the simplest molecules with two methyl groups undergoing large amplitude internal rotations. Due to deuterium enrichment in the interstellar medium,~{\bf 180} (1973) L89.} one can reasonably expect that partially deuterated species of dimethyl ether might be detected. However, there are no spectroscopic results about the microwave spectrum of such species. A theoretical calculation of the rotation-torsion energy levels of the partially deuterated species of dimethyl ether has been undertaken aided by {\em ab initio} calculations. The approach accounts for the complicated torsion-rotation interactions displayed by this molecule and for the fact that deuteration leads to changes of the bidimensional internal rotation effective potential energy surface. Due to zero-point energy contributions from the 19 small amplitude vibrational modes, this surface no longer displays $G_{36}$ symmetry. Rotation-torsion energy levels are computed treating the two angles of internal rotation as active coordinates and evaluating Hamiltonian matrix elements with the help of Gaussian quadrature.~{\bf 116} (2002) 8560; and Light and Baci\'c, {\em J.\ Chem.\ Phys.}~{\bf 87} (1987) 4008.} It is hoped that the present results will allow us to understand the microwave spectrum of the mono deuterated species CH$_2$DOCH$_3$ which has been recorded in Lille with the new sub millimeter wave spectrometer (150--950~GHz) based on harmonic generation of solid-state sources.
Description: This work is supported by ANR-08-BLAN-0054, ANR-08-BLAN-0225, and by the PCMI French program.
Author Institution: Laboratoire de Chimie Physique, Bat. 349, CNRS; UMR8000, Universite Paris-Sud, Orsay, F-91405, France; Laboratoire PhLAM, CNRS/Universite des Sciences et; Technologies de Lille 1, Bat. P5, 59655 Villeneuve d'Ascq; France; Sciences Chimiques de Rennes, UMR6226 CNRS-ENSCR; Avenue du General Leclerc, CS 50837, 35708 Rennes Cedex 7, France; LISA, CNRS/Universites Paris Est et Paris Diderot; 61 Avenue du General de Gaulle, 94010 Creteil, France
URI: http://hdl.handle.net/1811/49564
Other Identifiers: 2011-WF-12
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