RT Journal Article
T1 Highly correlated ab initio study of the far infrared spectra of methyl acetate
A1 Senent, María Luisa
A1 Domínguez Gómez, R.
A1 Carvajal Zaera, Miguel
A1 Kleiner, I.
AB Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopicparameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3 COOCH3,and CH3COOCD3), searching to help experimental assignments and astrophysical detections. Themolecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potentialenergy surface presents 18 minima that intertransform through three internal rotation motions. To analyzethe 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 CH3COOCH3are 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 androvibrational parameters are provided. Computed parameters are compared with those fitted usingexperimental data. © 2013 American Institute of Physics.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (en línea)
YR 2013
FD 2013-01
LK http://hdl.handle.net/10272/6563
UL http://hdl.handle.net/10272/6563
LA eng
NO Senent, M.L., Domínguez Gómez, R., Carvajal Zaera, M., Kleiner, I.: "Highly correlated ab initio study of the far infrared spectra of methyl acetate". Journal of Chemical Physics. Vol. 138 (2013). ISSN 0021-9606
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026