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Browsing by Author "Carvajal Zaera, Miguel"
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13C—methyl formate : observations of a sample of high mass starforming regions including Orion—KL and spectroscopic characterization
Favre, Cecile; Carvajal Zaera, Miguel
; Field, David; Jorgensen, Jes; Bisschop, Suzanne; Brouillet, Nathalie; Despois, Didier; Baudry, Alain; Kleiner, Isabelle; Bergin, Edwin; Crockett, Nathan; Neill, Justin; Margules, Laurent; Huet, Thérèse R.; Demaison, Jean (American Astronomical Society, 2014)
We have surveyed a sample of massive star-forming regions located over a range of distances from the Galactic centre for methyl formate, HCOOCH3, and its isotopologues H13COOCH3 and HCOO13CH3. The observations were carried ... -
Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH3
Yurchenko, Sergei N.; Thiel, Walter; Carvajal Zaera, Miguel; Jensen, Per (Elsevier, 2008-05)
We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH+3 together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability ... -
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, ... -
An algebraic approach applied to the determination of the polarizability in CO2
Lemus, R.; Sánchez Castellanos, M.; Carvajal Zaera, Miguel (IOP Publishing, 2014)
A local algebraic approach to describe vibrational excitations of molecules presenting both local and normal mode behaviors is presented. This approach allows the connection with configuration space to be established. ... -
Algebraic vibrational description of the symmetric isotopologues of CO2: (13)C(16)O2 , (12)C(18)O2 and (12)C(17)O2
Bermúdez Montaña, Marisol; Rodríguez Arcos, Marisol; Carvajal Zaera, Miguel; Lemus, Renato (Elsevier, 2022)
We present a polyad-conserving local model applied to the vibrational excitations of symmetric isotopologues of carbon dioxide. The description is carried out in the framework of local internal coordinates where the ... -
An algebraic alternative for the accurate simulation of CO 2 Raman spectra
Bermúdez Montaña, Marisol; Carvajal Zaera, Miguel; Pérez Bernal, Francisco; Lemus, Renato (John Wiley and Sons, 2020)
We present an accurate simulation of the Raman spectrum of the carbon dioxide molecule in the 1150–1500 cm−1 spectral range, comparing the results obtained using the three polyad schemes found in the literature of this ... -
Anharmonicity-induced excited-state quantum phase transition in the symmetric phase of the two-dimensional limit of the vibron model
In most cases, excited-state quantum phase transitions can be associated with the existence of critical points (local extrema or saddle points) in a system's classical limit energy functional. However, an excited-state ... -
An Approach to Global Rovibrational Analysis Based on Anharmonic Ladder Operators: Application to Hydrogen Selenide (H80 2 Se)
Álvarez Bajo, Osiris; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (Elsevier, 2012-01)
An algebraic approach to perform global rovibrational analysis of molecular spectra is presented. The approach combines the onedimensional limit of the vibron model with rotational degrees of freedom. The model is based ... -
Configuration localized wave functions : general formalism and applications to vibrational spectroscopy of diatomic molecules
Pérez Bernal, Francisco; Arias Carrasco, José Miguel; Carvajal Zaera, Miguel; Gómez Camacho, Joaquín (American Physical Society, 2000)
A general formalism for constructing configuration localized states for one-dimensional potentials is presented. It allows the evaluation of accurate approximations to the vibrational matrix elements of the momentum operator ... -
Detection of vibrationally excited methyl formate in W51 e2
Demyk, K.; Wlodarczak, G.; Carvajal Zaera, Miguel (EDP Sciences, 2008-10)
Hot cores in molecular clouds, such as Orion KL, Sgr B2, W51 e1/e2, are characterized by the presence of molecules at temperature high enough to significantly populate their low-frequency vibrationally excited states. For ... -
Dipole moment and intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experiment
Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Thiel, W.; Lin, Hain; Jensen, Per (American Institute of Physics, 2005-03)
We report here theoretical values for the transition moments of an extensive set of vibrational bands in the electronic ground state of 14NH3. For selected bands, we have further made detailed simulations of the rotational ... -
Equivalent rotations associated with the permutation inversion group revisited: symmetry projection of the rovibrational functions of methane
Álvarez Bajo, Osiris; Lemus, R.; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (Taylor & Francis, 2011)
In this work the analysis of the equivalent rotations from the permutation inversion group formalism is revisited. We emphasize that explicit knowledge of changes in the Euler angles are not required in order to determine ... -
Estudio de las transiciones de fase cuánticas de estado fundamental y de estados excitados en el límite bidimensional del modelo de vibrones: aplicación al espectro de flexión molecular
(Universidad de Huelva, 2022)El estudio de la estructura molecular es muy relevante en diferentes campos de la física. En particular, se emplean métodos clásicos, semiclásicos y cuánticos para la descripción de la estructura molecular. En la presente ... -
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 ... -
Impact of nonconvergence and various approximations of the partition function on the molecular column densities in the interstellar medium
Carvajal Zaera, Miguel; Favre, Cecile; Kleiner, Isabelle; Ceccarelli, Cecilia; Bergin, E. A.; Fedele, Maddalena (Springer Verlag, 2019-07)
We emphasize that the completeness of the partition function, that is, the use of a converged partition function at the typical temperature range of the survey, is very important to decrease the uncertainty on this quantity ... -
Microwave and submillimeter spectroscopy and first ISM detection of 18O-methyl formate
Tercero, B.; Margulès, L.; Carvajal Zaera, Miguel; Motiyenko, R. A.; Huet, Thérèse R.; Alekseev, E. A.; Kleiner, I.; Guillemin, J. C.; Møllendal, H.; Cernicharo, J. (EDP Sciences, 2012)
Context. Astronomical survey of interstellar molecular clouds needs a previous analysis of the spectra in the microwave and sub-mm energy range to be able to identify them. We obtained very accurate spectroscopic constants ...
