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Browsing by Author "Senent, María Luisa"
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Ab initio spectroscopic characterization of the radical CH3OCH2 at low temperatures
Yazidi, O.; Senent, María Luisa; Gámez, V.; Carvajal Zaera, Miguel
; Mogren Al-Mogren, M. (AIP Publishing, 2019)
Spectroscopic and structural properties of methoxymethyl radical (CH3OCH2, RDME) are determined using explicitly correlated ab initio methods. This radical of astrophysical and atmospheric relevance has not been fully ... -
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 ... -
Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH)
(MDPI, 2021)Torsional and rotational spectroscopic properties of pyruvic acid are determined using highly correlated ab initio methods and combining two different theoretical approaches: Second order perturbation theory and a variational ... -
New Spectral Characterization of Dimethyl Ether Isotopologues CH3OCH3 and 13CH3OCH3 in the THz Region
Fernández Sánchez, José María; Tejeda, Guzmán; Carvajal Zaera, Miguel; Senent, María Luisa (IOP Publishing, 2019)
The torsional Raman spectra of two astrophysically detected isotopologues of dimethyl ether (DME, 12CH3O12CH3 and 13CH3O12CH3) have been recorded at room temperature and cooled in a supersonic jet and interpreted with the ... -
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 ... -
Theoretical Spectroscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCH═CH2)
Toumi, Insaf; Dalbouha, Samira; Al-Mogren, Muneerah Mogren; Yazidi, Ounaies; Jaïdane, Nejm-Eddine; Carvajal Zaera, Miguel; Senent, María Luisa (American Chemical Society, 2022)
Two ketones of atmospheric interest, methyl glyoxal and methyl vinyl ketone, are studied using explicitly correlated coupled cluster theory and core-valence correlationconsistent basis sets. The work focuses on the ...
