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Vibrational energies for monodeuterated dimethyl ether based on high level ab initio potential energy surfaces

AutorCarvajal, M.; Senent, María Luisa ; Villa, M.; Domínguez Gómez, R.
Fecha de publicación2014
EditorElsevier
CitaciónChemical Physics Letters 592: 200- 205 (2014)
ResumenTorsion and COC bending vibrational energies for monodeuterated dimethyl ether are reported. A total number of 78 torsion-bending sublevels below 700 cm1 have been obtained using a three dimensional Hamiltonian at a CCSD(T)/aug-cc-VTZ level of theory. Guided by the results obtained for other dimethyl ether isotopologues, the Hamiltonian parameters have been readjusted to obtain a spectrum that is expected to lie closer to future experimental results. In addition to this, a torsional-torsional two dimensional potential has been derived projecting the three dimensional potential energy surface and the torsional barrier height and level splitting magnitudes have also been reckoned. 2013 Elsevier B.V. All rights reserved.
URIhttp://hdl.handle.net/10261/110749
DOI10.1016/j.cplett.2013.12.042
Identificadoresdoi: 10.1016/j.cplett.2013.12.042
issn: 0009-2614
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