dc.creator Smeyers, Y. G. en_US dc.creator Senent, M. L. en_US dc.creator Moule, D. C. en_US dc.date.accessioned 2007-11-20T17:14:56Z dc.date.available 2007-11-20T17:14:56Z dc.date.issued 1995 en_US dc.identifier 1995-TK-09 en_US dc.identifier.uri http://hdl.handle.net/1811/29871 dc.description Author Institution: CSIC, Serrano 123, Madrid, E-28006, Spain; Brock University, St Catharines, ON, L2S3A1, Canada en_US dc.description.abstract The 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.extent 54881 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE TORSION - TORSION - BENDING FIR SPECTRUM OF DIMETHYL ETHER. en_US dc.type article en_US
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