Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface

Carvajal Zaera, Miguel and Álvarez Bajo, Osiris and Senent Díez, María Luisa and Dominguez Gomez, Rosa and Villa, M. (2012). Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface. "Journal of Molecular Spectroscopy", v. 279 ; pp. 3-11. ISSN 0022-2852. https://doi.org/10.1016/j.jms.2012.07.018.

Description

Title: Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface
Author/s:
  • Carvajal Zaera, Miguel
  • Álvarez Bajo, Osiris
  • Senent Díez, María Luisa
  • Dominguez Gomez, Rosa
  • Villa, M.
Item Type: Article
Título de Revista/Publicación: Journal of Molecular Spectroscopy
Date: September 2012
ISSN: 0022-2852
Volume: 279
Subjects:
Freetext Keywords: CH3OCH3, Dimethyl ether, Isotopologues, Ab initio, Infrared, Raman
Faculty: E.U.I.T. Obras Públicas (UPM)
Department: Ingeniería Civil: Hidráulica y Energética [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

So far, no experimental data of the infrared and Raman spectra of 13C isotopologue of dimethyl ether are available. With the aim of providing some clues of its low-lying vibrational bands and with the hope of contributing in a next spectral analysis, a number of vibrational transition frequencies below 300 cm−1 of the infrared spectrum and around 400 cm−1 of the Raman spectrum have been predicted and their assignments were proposed. Calculations were carried out through an ab initio three dimensional potential energy 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 vibrationally corrected and computed with a highly correlated CCSD(T) method involving the COC bending angle and the two large amplitude CH3 internal rotation degrees of freedom. Also, the Hamiltonian parameters could represent a support for the spectral characterization of this species. Although the computed vibrational term values are expected to be very accurate, an empirical adjustment of the Hamiltonian has been performed with the purpose of anticipating some workable corrections to any possible divergence of the vibrational frequencies. Also, the symmetry breaking derived from the isotopic substitution of 13C in the dimethyl ether was taken into account when the symmetrization procedure was applied.

More information

Item ID: 15799
DC Identifier: http://oa.upm.es/15799/
OAI Identifier: oai:oa.upm.es:15799
DOI: 10.1016/j.jms.2012.07.018
Official URL: http://www.sciencedirect.com/science/article/pii/S0022285212001476
Deposited by: Memoria Investigacion
Deposited on: 30 Oct 2013 18:31
Last Modified: 02 Oct 2014 22:56
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