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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 ... 
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 ... 
Quantum fidelity susceptibility in excited state quantum phase transitions: Application to the bending spectra of nonrigid molecules
KhaloufRivera, Jamil; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (SciPost Foundation, 20220104)We characterize excited state quantum phase transitions in the two dimensional limit of the vibron model with the quantum fidelity susceptibility, comparing the obtained results with the information provided by the ... 
Raman and infrared spectra of dimethyl ether 13Cisotopologue (CH3O13CH3) from a CCSD(T) potential energy surface
Carvajal Zaera, Miguel; Álvarez Bajo, Osiris; Senent, María Luisa; 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, ... 
Symmetry projection of the rovibrational functions of methane
Álvarez Bajo, Osiris; Lemus, R.; Carvajal Zaera, Miguel; Pérez Bernal, Francisco (American Institute of Physics, 2010)In this work we propose a symmetry projection approach to build a rovibrational basis for methane. In our method, symmetry adapted functions are obtained by simultaneous diagonalization of a set of commuting operators, ... 
The complexity of Orion : an ALMA view II. gGg 'ethylene glycol and acetic acid
Favre, C.; Pagani, L.; Goldsmith, P. F.; Bergin, E. A.; Carvajal Zaera, Miguel; Kleiner, I.; Melnick, G.; Snell, R. (Hans Publishers, 2017)We report the first detection and high angular resolution (1.8 '' x 1.1 '') imaging of acetic acid (CH3COOH) and gGg'ethylene glycol (gGg'(CH2OH)(2)) toward the Orion KleinmannLow (OrionKL) nebula. The observations were ... 
The Si + SO2 collision and an extended network of neutral–neutral reactions between silicon and sulphur bearing species
Campanha, Danilo R.; Mendoza, Edgar; Silva, Mateus X.; Velloso, Paulo F. G.; Carvajal Zaera, Miguel; Wakelam, Valentine; Galvao, Breno R. L. (Royal Astronomical Society, 20220615) 
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 acetyl (CH3CO), vinoxy (CH2CHO), and 1methylvinoxy (CH3COCH2) radicals. Barrierless formation processes of acetone in the gas phase
El Hadki, Hamza; Gámez, Victoria Guadalupe; Dalbouha, Samira; Marakchi, Khadija; Kabbaj, Oum Keltoum; Komiha, Najia; Carvajal Zaera, Miguel; María Luisa, Senent (F1000Research, 2022)Background: Acetone is present in the earth´s atmosphere and extraterrestrially. The knowledge of its chemical history in these environments represents a challenge with important implications for global tropospheric ... 
Theoretical Spectroscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCH═CH2)
Toumi, Insaf; Dalbouha, Samira; AlMogren, Muneerah Mogren; Yazidi, Ounaies; Jaïdane, NejmEddine; 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 corevalence correlationconsistent basis sets. The work focuses on the ... 
A theoreticalspectroscopy, abinitiobased study of the electronic ground state of 121SbH3
Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Yachmenev, Andrey; Thiel, Walter; Jensen, Per (Elsevier, 2010)For the stibine isotopologue (SbH3)Sb121, we report improved theoretical calculations of the vibrational energies below 8000 cm and simulations of the rovibrational spectrum in the 08000 cm(1) region. The calculations ... 
THz extended spectrum of the monodeuterated methyl formate (DCOOCH3)
Duan, C.; Carvajal Zaera, Miguel; Yu, S.; Pearson, J. C.; Drouin, B. J.; Kleiner, I. (Springer Verlag, 2015)Context. Laboratory spectral recordings and an accurate molecular spectral analysis of any potential interstellar molecule are essential for generating a complete spectroscopic line list. This permits predicting the ... 
THz spectroscopy and first ISM detection of excited torsional states of 13Cmethyl formate
Haykal, I.; Carvajal Zaera, Miguel; Tercero, B.; Kleiner, I.; López, A.; Cernicharo, J.; Motiyenko, R. A.; Huet, Thérèse R.; Guillemin, J. C.; Margulès, L. (Springer Verlag, 2014)Context. An astronomical survey of interstellar molecular clouds needs a previous analysis of the spectra in the microwave and submm energy range of organic molecules to be able to identify them. We obtained very accurate ... 
Vibrational energies of PH3 calculated variationally at the complete basis set limit
Ovsyannikov, Roman I.; Thiel, Walter; Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Jensen, Per (American Institute of Physics, 200807)The potential energy surface for the electronic ground state of PH3 was calculated at the CCSD(T) level using augccpV(Q+d)Z and augccpVQZ basis sets for P and H, respectively, with scalar relativistic corrections ...