RT Journal Article
T1 Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface
A1 Carvajal Zaera, Miguel
A1 Álvarez Bajo, Osiris
A1 Senent, María Luisa
A1 Domínguez Gómez, R.
A1 Villa, M.
AB available. With the aim of providing some clues of its low-lying vibrational bands and with the hope ofcontributing in a next spectral analysis, a number of vibrational transition frequencies below 300 cm 1 ofthe infrared spectrum and around 400 cm 1 of the Raman spectrum have been predicted and theirassignments were proposed. Calculations were carried out through an ab initio three dimensional potentialenergy surface based on a previously reported one for the most abundant dimethyl ether isotopologue(M. Villa et al., J. Phys. Chem. A 115 (2011) 13573). The potential function was vibrationallycorrected and computed with a highly correlated CCSD(T) method involving the COC bending angleand the two large amplitude CH3 internal rotation degrees of freedom. Also, the Hamiltonian parameterscould represent a support for the spectral characterization of this species. Although the computed vibrationalterm values are expected to be very accurate, an empirical adjustment of the Hamiltonian has beenperformed with the purpose of anticipating some workable corrections to any possible divergence of thevibrational frequencies. Also, the symmetry breaking derived from the isotopic substitution of 13C in thedimethyl ether was taken into account when the symmetrization procedure was applied
PB Elsevier
SN 0022-2852
YR 2012
FD 2012-09
LK http://hdl.handle.net/10272/6567
UL http://hdl.handle.net/10272/6567
LA eng
NO Carvajal Zaera, M., Ávarez Bajo, O., Senent, M.L., Domínguez Gómez, R., Villa, M.: "Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface". Journal of Molecular Spectroscopy. Vol. 279, september 2012, pág. 3-11. ISSN 0022-2852
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026