Thesis Collection
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Browsing by Author "Domínguez Gómez, R."
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Accurate spectroscopic characterization of ethyl mercaptan and dimethyl sufide isotopologues : a rute toward their astrophysical detection
Puzzarini, C.; Senent, María Luisa; Domínguez Gómez, R.; Carvajal Zaera, Miguel
; Hochlaf, M.; Al-Mogren, Muneerah Mogren (American Astronomical Society, 2014)
Using state-of-the-art computational methodologies, we predict a set of reliable rotational and torsional parameters for ethyl mercaptan and dimethyl sulfide monosubstituted isotopologues. This includes rotational, quartic, ... -
Highly correlated ab initio study of the far infrared spectra of methyl acetate
Senent, María Luisa; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Kleiner, I. (American Institute of Physics, 2013-01)
Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3 COOCH3, and CH3COOCD3), searching to help experimental ... -
Raman and infrared spectra of dimethyl ether 13C-isotopologue (CH3O13CH3) from a CCSD(T) potential energy surface
Carvajal Zaera, Miguel; Álvarez Bajo, Osiris; Senent, María Luisa; Domínguez Gómez, R.; Villa, M. (Elsevier, 2012-09)
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 ... -
Theoretical spectroscopic characterization at low temperatures of detectable sulfurorganic compounds : ethyl mercaptan and dimethyl sulfide
Senent, María Luisa; Puzzarini, C.; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Hochlaf, M. (AIP Publishing, 2014)
Highly correlated ab initio methods are used for the spectroscopic characterization of ethyl mercaptan (CH3CH2 (32)SH, ETSH) and dimethyl sulfide (CH3 (32)SCH3, DMS), considering them on the vibrational ground and excited ...
