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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 starforming 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, 200805)We report the calculation of a sixdimensional CCSD(T)/augccpVQZ potential energy surface for the electronic ground state of NH+3 together with the corresponding CCSD(T)/augccpVTZ dipole moment and polarizability ... 
Accurate spectroscopic characterization of ethyl mercaptan and dimethyl sufide isotopologues : a rute toward their astrophysical detection
Puzzarini, C.; Senent, M. L.; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Hochlaf, M.; AlMogren, Muneerah Mogren (American Astronomical Society, 2014)Using stateoftheart 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. ... 
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, 201201)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 onedimensional 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, 200810)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 lowfrequency 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, 200503)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 ... 
Highly correlated ab initio study of the far infrared spectra of methyl acetate
Senent, M. L.; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Kleiner, I. (American Institute of Physics, 201301)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 ... 
Microwave and submillimeter spectroscopy and first ISM detection of 18Omethyl 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 submm energy range to be able to identify them. We obtained very accurate spectroscopic constants ... 
A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules
Sánchez Castellanos, M.; Lemus, R.; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (Elsevier, 200901)A connection between an algebraic approach to the dynamics of triatomic molecules based on the U(2)×U(3)×U(2) Lie algebra and the traditional description in configuration space is presented. The connection is established ... 
Novel results from an algebraic approach to molecular bending dynamics
Pérez Bernal, Francisco; Álvarez Bajo, Osiris; Arias Carrasco, José Miguel; Carvajal Zaera, Miguel; García Ramos, José Enrique; Larese, Danielle; Pérez Fernández, Pedro (Institute of Physics, 2011)We present a brief review of research topics of current interest that depend on an algebraic approach to molecular bending dynamics. This approach is based on a u(3) spectrum generating algebra. In particular, we briefly ... 
The Potential Energy Surface of CO2 from an algebraic approach
Sánchez Castellanos, M.; Lemus, R.; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (WileyBlackwell, 201205)The potential energy surface (PES) for the ground state of the 12C 16O2 molecule is estimated through an algebraic approach based on unitary groups.It is shownthat a purely algebraic approachmay lead to a unphysical ... 
Raman and infrared spectra of dimethyl ether 13Cisotopologue (CH3O13CH3) from a CCSD(T) potential energy surface
Carvajal Zaera, Miguel; Álvarez Bajo, Osiris; Senent, M. L.; Domínguez Gómez, R.; Villa, M. (Elsevier, 201209)available. With the aim of providing some clues of its lowlying 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 ... 
Reinvestigation of the ground and first torsional state of methylformate
Carvajal Zaera, Miguel; Willaert, F.; Demaison, J.; Kleiner, I. (Elsevier, 200712)We have reinvestigated the laboratory spectrum for the methylformate HCOOCH3 molecule involving both the ground and first excited torsional states. We have fitted within almost experimental accuracy a data set for this ... 
Rotational spectrum and tentative detection of DCOOCH3–Methyl formate in Orion
Margulès, L.; Huet, Thérèse R.; Demaison, J.; Carvajal Zaera, Miguel; Kleiner, I.; Møllendal, H.; Tercero, B.; Marcelino, N.; Cernicharo, J. (American Astronomical Society, 2010)New centimeterwave (7–80 GHz) and submillimeterwave (580–661 GHz) spectra of a deuterated species of methyl formate (DCOOCH3) have been measured. Transitions with a maximum value of J = 64 and K = 36 have been assigned ... 
Rotational spectrum of 13C2methyl formate (HCOO13CH3) and detection of the two 13Cmethyl formate in Orion
Kleiner, I.; Carvajal Zaera, Miguel; Margulès, L.; Tercero, B.; Demyk, K.; Guillemin, J. C.; Lattanzi, V.; Walters, A.; Demaison, J.; Wlodarczak, G.; Huet, Thérèse R.; Møllendal, H.; Ilyushin, V. V.; Cernicharo, J. (EDP Sciences, 200906)Laboratory measurements and analysis of the microwave and millimeterwave spectra of potential interstellar molecules are a prerequisite for their subsequent identification by radioastronomical techniques. The spectral ... 
A study of the Raman spectrum of CO2 using an algebraic approach
Sánchez Castellanos, M.; Lemus, R.; Carvajal Zaera, Miguel; Pérez Bernal, Francisco; Fernández, J. M. (Elsevier, 201210)The vibrational Raman spectrum of CO2 is calculated by means of the alge braic model U(2) × U(3) × U(2). The Hamiltonian and the molecular polariz ability tensor operators are expanded in terms of symmetry coordinates, ...