Show simple item record

dc.creatorLauvergnat, D.en_US
dc.creatorMargules, L.en_US
dc.creatorMotiyenko, R. A.en_US
dc.creatorGuillemin, J.-C.en_US
dc.creatorCoudert, L. H.en_US
dc.date.accessioned2011-07-12T17:36:28Z
dc.date.available2011-07-12T17:36:28Z
dc.date.issued2011en_US
dc.identifier2011-WF-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/49564
dc.descriptionThis work is supported by ANR-08-BLAN-0054, ANR-08-BLAN-0225, and by the PCMI French program.en_US
dc.descriptionAuthor 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, Franceen_US
dc.description.abstractDimethyl 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.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleTHE MICROWAVE SPECTRUM OF PARTIALLY DEUTERATED SPECIES OF DIMETHYL ETHERen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


Files in this item

Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record