Publications 20192020-01-30T15:23:08+01:00

Publications (2019)

Publications sorted by date descending

Ultrastrong Capacitive Coupling of Flux Qubits

Authors: Hita-Perez, Maria; Jauma, Gabriel; Pino, Manuel; Garcia-Ripoll, Juan Jose

Journal: PHYSICAL REVIEW APPLIED

Publication date: 2022/01/24

DOI: 10.1103/PhysRevApplied.17.014028

Abstract: A flux qubit can interact strongly when it is capacitively coupled to other circuit elements. This interaction can be separated into two parts, one acting on the qubit subspaces and one in which excited states mediate the interaction. The first term dominates the interaction between the flux qubit and an LC resonator, leading to ultrastrong couplings of the form sigma(y)(a + a dagger), which complement the inductive sigma(x)i(a dagger – a) […]

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Helium structures around SF5+ and SF6+: novel intermolecular potential and mass spectrometry experiments

Authors: Zunzunegui-Bru, Eva; Gruber, Elisabeth; Bergmeister, Stefan; Meyer, Miriam; Zappa, Fabio; Bartolomei, Massimiliano; Pirani, Fernando; Villarreal, Pablo; Gonzalez-Lezana, Tomas; Scheier, Paul

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2022/01/26

DOI: 10.1039/d1cp04725f

Abstract: Helium clusters around the recently experimentally observed sulphur hexafluoride SF6+ and sulphur pentafluoride SF5+ ions are investigated using a combined experimental and theoretical effort. Mass spectrometry ion yields are obtained and the energetics and structure of the corresponding He-N-SF6+ and He-N-SF5+ clusters are analyzed using path integral molecular dynamics calculations as a function of N, the number of He […]

Ultra-deep 31.0-50.3 GHz spectral survey of IRC+10216

Authors: Pardo, J. R.; Cernicharo, J.; Tercero, B.; Cabezas, C.; Bermudez, C.; Agundez, M.; Gallego, J. D.; Tercero, F.; Gomez-Garrido, M.; de Vicente, P.; Lopez-Perez, J. A.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2022/01/28

DOI: 10.1051/0004-6361/202142263

Abstract: Context. The carbon-rich envelope of the asymptotic giant branch star CW Leo, IRC+10216, is one of the richest molecular sources in the sky. Available spectral surveys below 51 GHz are more than 25 years old, and new work is needed. Aims. Characterizing the rich molecular content of this source, specially for heavy species, requires […]

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Seminario IFF 2022 “High Resolution, Thermal Infrared Spectroscopy in the age of JWST”, por Dr. Matthew Richter

El IFF-CSIC continúa su ciclo de seminarios con esta charla del Dr. Matthew Richter (Department of Physics, University of California, Davis, USA) que se celebrará este lunes 18 de abril en la Sala de Conferencias de Serrano 121 a las 12.00 h sobre la importancia de las observaciones de alta resolución espectral en el infrarrojo térmico. Podrá también seguirse online a través de Zoom  

Seminario 2022 “On-the-fly ab initio semiclassical evaluation of vibrationally resolved electronic spectra beyond the Condon and zero temperature approximations”, por Prof. Jiří Vaníček

El IFF-CSIC continúa su ciclo de seminarios con esta charla del profesor Jiří Vaníček (Laboratory of Theoretical Physical Chemistry, École Polytechnique Fédérale de Lausanne, Switzerland) que se celebrará el próximo viernes 8 de abril en la Sala de Conferencias de Serrano 121 a las 12.00 h sobre el desafío que suponen los espectros electrónicos resueltos vibracionalmente a la teoría de dinámica química.

First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies

Authors: de Lara-Castells, Maria Pilar

Journal: JOURNAL OF COLLOID AND INTERFACE SCIENCE

Publication date: 2022/04/06

DOI: 10.1016/j.jcis.2021.12.186

Abstract: The very recent development of highly selective techniques making possible the synthesis and experimental characterization of subnanometric (subnanometer-sized) metal clusters (even single atoms) is pushing our understanding far beyond the present knowledge in materials science, driving these clusters as a new generation of quantum materials at the lower bounds of nanotechnology. When the size of the metal cluster is reduced to a small number of atoms, the d-band of the metal splits into […]

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Water binding to the atmospheric oxidation product methyl vinyl ketone

Authors: Cabezas, Carlos; Juanes, Marcos; Saragi, Rizalina T.; Lesarri, Alberto; Pena, Isabel

Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Publication date: 2022/04/05

DOI: 10.1016/j.saa.2021.120846

Abstract: Methyl vinyl ketone is one of the major oxidation products of isoprene, and therefore, an important precursor of secondary organic aerosol. Understanding its interactions with water is relevant to gain insight into aerosol formation and improve the predictive power of atmospheric chemistry models. The molecular complex formed between methyl vinyl ketone and water has been generated in a supersonic jet and characterized using high-resolution microwave […]

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Rotational spectroscopy of the large saturated dinitriles hexanedinitrile and heptanedinitrile

Authors: Cabezas, Carlos; Pena, Isabel; Saragi, Rizalina T.; Juanes, Marcos; Lesarri, Alberto; Cernicharo, Jose

Journal: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Publication date: 2022/04/05

DOI: 10.1016/j.saa.2021.120844

Abstract: Dinitriles with a saturated hydrocarbon skeleton and a -C N group at each end can have large electric dipole moments. Their formation can be related to highly reactive radicals such as CH2CN, C2N, or CN. Thus, these saturated dinitriles are potential candidates to be observed in the interstellar medium. In this work, two members of this family, hexanedinitrile and heptanedinitrile, have been investigated […]

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An ab initio study of the photodissociation of the vinyl radical

Authors: Bouallagui, A.; Zanchet, A.; Banares, L.; Garcia-Vela, A.

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2022/03/23

DOI: 10.1039/d2cp00180b

Abstract: Photodissociation of the vinyl radical through pathways CH2CH -> CH2C + H, CH2CH -> CHCH + H, and CH2CH -> CH2 + CH is investigated by means of high-level ab initio calculations. Potential-energy curves (PECs) along the corresponding dissociating bond distance associated with the ground and several excited electronic states involved in the above fragmentation pathways, as well as the nonadiabatic couplings connecting the different states, are obtained. The findings of […]

Discovery of a new molecular ion, HC7NH+, in TMC-1 & x22c6;

Authors: Cabezas, C.; Agundez, M.; Marcelino, N.; Tercero, B.; Fuentetaja, R.; de Vicente, P.; Cernicharo, J.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2022/03/23

DOI: 10.1051/0004-6361/202142972

Abstract: We report the detection of the protonated form of HC7N in TMC-1. The discovery of the cation HC7NH+ was carried out via the observation of nine harmonically related lines in the Q-band using the Yebes 40 m radiotelescope. The observed frequencies allowed us to obtain the rotational constants B-0 = 553.938802 (160) MHz and D-0 = 3.6292 (705) Hz. The identification of HC7NH+ is further […]

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Unraveling the Origin of Symmetry Breaking in H2O@C-60 Endofullerene Through Quantum Computations

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita

Journal: CHEMPHYSCHEM

Publication date: 2022/03/14

DOI: 10.1002/cphc.202200034

Abstract: We explore the origin of the anomalous splitting of the 1(01) levels reported experimentally for the H2O@C-60 endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We performed fully-coupled quantum computations within the multiconfiguration time-dependent Hartree approach employing a rigorous procedure to handle such computationally challenging problems. We introduce two competing physical models, and discuss the observed unconventional quantum patterns in terms of anisotropy in the interfullerene interactions, caused […]

Spin Many-Body Phases in Standard- and Topological-Waveguide QED Simulators

Authors: Bello, M.; Platero, G.; Gonzalez-Tudela, A.

Journal: PRX QUANTUM

Publication date: 2022/03/07

DOI: 10.1103/PRXQuantum.3.010336

Abstract: Waveguide QED has emerged as a powerful analog quantum simulator due to the possibility of mediating versatile spin-spin interactions with tunable sign, range, and even dimerization. Yet, despite their potential, the many-body phases emerging from these systems have only been scarcely explored. Here, we characterize the many-body phases of a large class of spin models that can be obtained in such waveguide-QED simulators and uncover, importantly, the existence of symmetry-protected topological phases with large-period magnetic […]

Capturing quantum effects with quasi-classical trajectories in the D + H-3(+) -> H2D+ + H reaction

Authors: Braunstein, Matthew; Bonnet, Laurent; Roncero, Octavio

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2022/03/02

DOI: 10.1039/d1cp04244k

Abstract: We present quasi-classical trajectory (QCT) cross sections, rate constants, and product state distributions for the D + H-3(+) -> H2D+ + H reaction. Using the same H-4(+) potential surface, the rate constants obtained from several QCT-based methods correcting for zero-point effects by Gaussian binning the product H2D+ are compared to ring polymer molecular dynamics (RPMD) rate constants [Bulut et al., J. Phys. Chem. A, 2019, 123, 8766] which include quantum effects and to […]

Detection of the S(1) Rotational Line of H-2 toward IRC+10216: A Simultaneous Measurement of the Mass-loss Rate and CO Abundance

Authors: Fonfria, J. P.; DeWitt, C. N.; Montiel, E. J.; Cernicharo, J.; Richter, M. J.

Journal: ASTROPHYSICAL JOURNAL LETTERS

Publication date: 2022/03/01

DOI: 10.3847/2041-8213/ac5a58

Abstract: We report the first detection of the S(1) pure rotational line of ortho-H-2 at 17.04 mu m in an asymptotic giant branch star, using observations of IRC+10216 with the Echelon-cross-echelle Spectrograph (EXES) mounted on the Stratospheric Observatory for Infrared Astronomy. This line, which was observed in a very high-sensitivity spectrum (rms noise similar or equal to 0.04% of the continuum), was detected in the wing of […]

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Absolute total electron detachment and relative ionisation cross sections for O-2 (-) collisions with O-2 in the energy range (10-1500 eV)

Authors: Guerra, Carlos; Lozano, Ana, I; Mendes, Monica F.; Kumar, Sarvesh; Oller, Juan C.; Limao-Vieira, Paulo; Garcia, Gustavo

Journal: PLASMA SOURCES SCIENCE & TECHNOLOGY

Publication date: 2022/03/01

DOI: 10.1088/1361-6595/ac4e22

Abstract: Absolute total electron detachment cross for O-2 (-) collisions with O-2 are reported for impact energies ranging from 10 to 1600 eV as measured with a transmission-beam experimental apparatus. The primary anionic beam projectile is produced in a hollow cathode discharge-induced plasma, and the collisions with the neutral molecular target occur in a gas cell at a well-known constant pressure. The […]

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