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dc.creatorSmeyers, Y. G.en_US
dc.creatorSenent, M. L.en_US
dc.creatorMoule, D. C.en_US
dc.date.accessioned2007-11-20T17:14:56Z
dc.date.available2007-11-20T17:14:56Z
dc.date.issued1995en_US
dc.identifier1995-TK-09en_US
dc.identifier.urihttp://hdl.handle.net/1811/29871
dc.descriptionAuthor Institution: CSIC, Serrano 123, Madrid, E-28006, Spain; Brock University, St Catharines, ON, L2S3A1, Canadaen_US
dc.description.abstractThe 3-D potential energy hypersurface for the internal rotation of the two methyl groups and the bending of the COC angle was determined by ab initio calculations. For this purpose energies of conveniently chosen conformations were calculated at the RHF level with different basis sets up to f basis functions and correlation corrections taken into account. The energies were fitted to a symmetry adapted double Fourier + Taylor series in 26 terms. The solutions were developed on the basis of the nonrigid point group $G_{36}$ symmetry eigenfunctions (expressed in terms of trigonometric functions multiplied by harmonic oscillator functions), that factorize the Hamiltonian matrix into 16 boxes. The calculated band patterns were used to assign the first sequence and cross sequence torsional transitions.en_US
dc.format.extent54881 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE TORSION - TORSION - BENDING FIR SPECTRUM OF DIMETHYL ETHER.en_US
dc.typearticleen_US


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