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CCSD(T) study of the far-infrared spectrum of ethyl methyl ether

AutorSenent, María Luisa ; Ruiz, R.; Villa, M.; Domínguez Gómez, R.
Fecha de publicación9-feb-2009
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 130(6): 064101 (2009)
ResumenBand positions and intensities for the far-infrared bands of ethyl methyl ether are variationally determined from a three-dimensional (3D) potential energy surface calculated with CCSD(T)/cc-pVTZ theory. For this purpose, the energies of 181 selected geometries computed optimizing 3n−9 parameters are fitted to a 3D Fourier series depending on three torsional coordinates. The zero point vibrational energy correction and the search of a correct definition of the methyl torsional coordinate are taken into consideration for obtaining very accurate frequencies. In addition, second order perturbation theory is applied on the two molecular conformers, trans and cis-gauche, in order to test the validity of the 3D model. Consequently, a new assignment of previous experimental bands, congruent with the new ab initio results, is proposed. For the most stable trans-conformer, the 30, 29, and 28 fundamental transitions, computed at 115.3, 206.5, and 255.2 cm−1, are correlated with the observed bands at 115.4, 202, and 248 cm−1. For the cis-gauche the three band positions are computed at 91.0, 192.5, and 243.8 cm−1. Calculations on the −d3 isotopomer confirm our assignment. Intensities are determined at room temperature and at 10 K. Structural parameters, potential energy barriers, anharmonic frequencies for the 3n−9 neglected modes, and rotational parameters (rotational and centrifugal distortion constants), are also provided.
Descripción10 pages, 5 figures, 9 tables.
Versión del editorhttp://dx.doi.org/10.1063/1.3073895
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