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dc.creatorSmeyers, Y. G.en_US
dc.creatorSenent, M. L.en_US
dc.creatorVilla, M.en_US
dc.creatorHerrera, G.en_US
dc.date.accessioned2006-06-15T19:17:11Z
dc.date.available2006-06-15T19:17:11Z
dc.date.issued1999en_US
dc.identifier1999-RD-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/19348
dc.descriptionAuthor Institution: Instituto de Estrucutra de la Materia, C.S.I.C, Serrano 113-bis; Departamento de Quimica, U.A.M-Izapalapa, Ave. Purisima y Michoacan S/Nen_US
dc.description.abstractThe symmetry of certain molecules may be destroyed in an ab-initio calculation, due to the full optimization of the molecular geometry. Such an example to be studied in this work is trans-dimethylglioxal (byacctil) which represents a fully symmetric double-rotor system. The indistingishability of the hydrogen atoms (dynamical symmetry) must be in agreement with the results obtained by ab-initio calculations (symmetry dilemma). Several approaches are proposed to overcome the dilemma mentioned above. It is seen that the method which averages the energy of the energetically equivalent conformations furnish the closest solutions to those of the dynamical symmetric approach. The lowest levels of the torsional far-infrared spectrum are calculated and compared to experimental results.en_US
dc.format.extent94897 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleSYMMETRT DILEMMA APPLIED TO THE BIACETYLen_US
dc.typearticleen_US


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