Highly correlated ab initio study of the far infrared spectra of methyl acetate

Senent Díez, María Luisa and Dominguez Gomez, Rosa and Carvajal Zaera, Miguel and Kleiner, Isabelle (2013). Highly correlated ab initio study of the far infrared spectra of methyl acetate. "The Journal of Chemical Physics", v. 138 (n. 4); pp.. ISSN 0021-9606. https://doi.org/10.1063/1.4789413.

Description

Title: Highly correlated ab initio study of the far infrared spectra of methyl acetate
Author/s:
  • Senent Díez, María Luisa
  • Dominguez Gomez, Rosa
  • Carvajal Zaera, Miguel
  • Kleiner, Isabelle
Item Type: Article
Título de Revista/Publicación: The Journal of Chemical Physics
Date: January 2013
ISSN: 0021-9606
Volume: 138
Subjects:
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

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3, and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm−1 (C–CH3) and 413.1 cm−1 (O–CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm−1 (C–CH3), 136.1 cm−1 (O–CH3), and 175.8 cm−1 (C–O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data.

More information

Item ID: 25851
DC Identifier: http://oa.upm.es/25851/
OAI Identifier: oai:oa.upm.es:25851
DOI: 10.1063/1.4789413
Official URL: http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4789413
Deposited by: Memoria Investigacion
Deposited on: 05 Jul 2014 08:08
Last Modified: 22 Sep 2014 11:38
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