Publications 2020

Publications 20202020-07-20T11:32:49+02:00

Publications (2020)

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Electron scattering cross sections from nitrobenzene in the energy range 0.4-1000 eV: the role of dipole interactions in measurements and calculations

Authors: Alvarez, L.; Costa, F.; Lozano, A., I; Oiler, J. C.; Munoz, A.; Blanco, F.; Limao-Vieira, P.; White, R. D.; Brunger, M. J.; Garcia, G.

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2020/06/28

DOI: 10.1039/d0cp02039g

Abstract: Absolute total electron scattering cross sections (TCS) for nitrobenzene molecules with impact energies from 0.4 to 1000 eV have been measured by means of two different electron-transmission experimental arrangements. For the lower energies (0.4-250 eV) a magnetically confined electron beam system has been used, while for energies above 100 eV a linear […]

Probing Criegee intermediate reactions with methanol by FTMW spectroscopy

Authors: Cabezas, Carlos; Endo, Yasuki

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2020/06/28

DOI: 10.1039/d0cp02174a

Abstract: Criegee intermediates (CIs) are carbonyl oxides generated from ozonolysis of unsaturated hydrocarbons in the atmosphere. The relatively long lifetime of CIs makes possible the bimolecular reactions with other atmospheric agents. These reactions can potentially be fast enough to contribute significantly to the tropospheric budgets of those species or to alter the rate of generation of secondary organic aerosols (SOAs). In particular, the new adducts formed in these reactions contribute SOA formation because […]

Atomic-Scale Dynamics Probed by Photon Correlations

Authors: Roslawska, Anna; Leon, Christopher C.; Grewal, Abhishek; Merino, Pablo; Kuhnke, Klaus; Kern, Klaus

Contribution: Article

Journal: ACS NANO

Publication date: 2020/06/23

DOI: 10.1021/acsnano.0c03704

Abstract: Light absorption and emission have their origins in fast atomic-scale phenomena. To characterize these basic steps (e.g., in photosynthesis, luminescence, and quantum optics), it is necessary to access picosecond temporal and picometer spatial scales simultaneously. In this Perspective, we describe how state-of-the-art picosecond photon correlation spectroscopy combined with luminescence induced at the atomic scale with a scanning tunneling microscope (STM) enables such studies. We outline […]

He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions

Authors: Yanes-Rodriguez, Raquel; Arismendi-Arrieta, Daniel J.; Prosmiti, Rita

Contribution: Article

Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING

Publication date: 2020/06/22

DOI: 10.1021/acs.jcim.0c00349

Abstract: Energetics and structural properties of selected type and size He@hydrate frameworks, e.g., from regular structured ice channels to dathrate-like cages, are presented from first-principles quantum chemistry methods. The scarcity of information on He@hydrates makes such complexes challenging targets, while their computational study entails an interesting and arduous task. Some of them have been synthesized in the laboratory, which motivates further investigations on their stability. Hence, the main […]

Signature of a conical intersection in the dissociative photoionization of formaldehyde

Authors: Zanchet, Alexandre; Garcia, Gustavo A.; Nahon, Laurent; Banares, Luis; Poullain, Sonia Marggi

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2020/06/21

DOI: 10.1039/d0cp01267j

Abstract: The valence-shell photoionization of formaldehyde is investigated by means of combining Photo-Electron Photo-Ion COincidence (PEPICO) experiments and ab initio calculations. The formation of three ion fragments: HCO+, CO+ and H-2(+), via dissociative photoionization following excitation at 17 eV is discussed. The experimental results consisting of electron-ion kinetic energy correlation diagrams for the corresponding coincident events, i.e. (HCO+, e(-)), (CO+, e(-)) and (H-2(+), e(-)), as […]

Hyperfine excitation of SH+ by H

Authors: Lique, Francois; Zanchet, Alexandre; Bulut, Niyazi; Goicoechea, Javier R.; Roncero, Octavio

Contribution: Article

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2020/06/12

DOI: 10.1051/0004-6361/202038041

Abstract: Context. SH+ is a surprisingly widespread molecular ion in diffuse interstellar clouds. There, it plays an important role by triggering the sulfur chemistry. In addition, SH+ emission lines have been detected at the UV-illuminated edges of dense molecular clouds, so-called photo-dissociation regions (PDRs), and toward high-mass protostars. An accurate determination of the SH+ abundance and of the physical conditions prevailing in these energetic environments relies on […]

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The Chemistry of Cosmic Dust Analogs from C, C-2, and C(2)H(2)in C-rich Circumstellar Envelopes

Authors: Santoro, Gonzalo; Martinez, Lidia; Lauwaet, Koen; Accolla, Mario; Tajuelo-Castilla, Guillermo; Merino, Pablo; Sobrado, Jesus M.; Pelaez, Ramon J.; Herrero, Victor J.; Tanarro, Isabel; Mayoral, Alvaro; Agundez, Marcelino; Sabbah, Hassan; Joblin, Christine; Cernicharo, Jose; Angel Martin-Gago, Jose

Contribution: Article

Journal: ASTROPHYSICAL JOURNAL

Publication date: 2020/06/02

DOI: 10.3847/1538-4357/ab9086

Abstract: Interstellar carbonaceous dust is mainly formed in the innermost regions of circumstellar envelopes around carbon-rich asymptotic giant branch stars (AGBs). In these highly chemically stratified regions, atomic and diatomic carbon, along with acetylene, are the most abundant species after H(2)and CO. In […]

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The Electron-Phonon Interaction of Low-Dimensional and Multi-Dimensional Materials from He Atom Scattering

Authors: Benedek, Giorgio; Manson, Joseph R.; Miret-Artes, Salvador

Contribution: Article; Early Access

Journal: ADVANCED MATERIALS

Publication date: 2020/06/01

DOI: 10.1002/adma.202002072

Abstract: Atom scattering is becoming recognized as a sensitive probe of the electron-phonon interaction parameter lambda at metal and metal-overlayer surfaces. Here, the theory is developed, linking lambda to the thermal attenuation of atom scattering spectra (in particular, the Debye-Waller factor), to conducting materials of different dimensions, from quasi-1D systems such as W(110):H(1 x 1) and Bi(114), to quasi-2D layered chalcogenides, and high-dimensional surfaces such as quasicrystalline 2ML-Ba(0001)/Cu(001) and d-AlNiCo(00001). […]

An unrestricted approach for the accurate calculation of the interaction potentials of open-shell monomers: The case of O-2-O-2

Authors: Valentin-Rodriguez, Monica A.; Bartolomei, Massimiliano; Hernandez, Marta I.; Campos-Martinez, Jose; Hernandez-Lamoneda, Ramon

Contribution: Article

Journal: JOURNAL OF CHEMICAL PHYSICS

Publication date: 2020/05/14

DOI: 10.1063/5.0005171

Abstract: The properties of molecular oxygen including its condensed phases continue to be of great relevance for the scientific community. The richness and complexity of its associated properties stem from the fact that it is a very stable diradical. Its open-shell nature leads to low-lying multiplets with total electronic spin S = 0, 1, 2 in the case of the dimer, (O-2)(2), and the accurate […]

Chemical equilibrium in AGB atmospheres: successes, failures, and prospects for small molecules, clusters, and condensates

Authors: Agundez, M.; Martinez, J., I; de Andres, P. L.; Cernicharo, J.; Martin-Gago, J. A.

Contribution: Article

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2020/05/14

DOI: 10.1051/0004-6361/202037496

Abstract: Chemical equilibrium has proven extremely useful for predicting the chemical composition of AGB atmospheres. Here we use a recently developed code and an updated thermochemical database that includes gaseous and condensed species involving 34 elements to compute the chemical equilibrium composition of AGB atmospheres of M-, S-, and C-type stars. We include for the first time TixCy clusters, with x = 1-4 and […]

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Gas phase Elemental abundances in Molecular cloudS (GEMS): II. On the quest for the sulphur reservoir in molecular clouds: the H2S case

Authors: Navarro-Almaida, D.; Le Gal, R.; Fuente, A.; Riviere-Marichalar, P.; Wakelam, V; Cazaux, S.; Caselli, P.; Laas, J. C.; Alonso-Albi, T.; Loison, J. C.; Gerin, M.; Kramer, C.; Roueff, E.; Bachillerl, R.; Commercon, B.; Friesen, R.; Garcia-Burillo, S.; Goicoechea, J. R.; Giuliano, B. M.; Jimenez-Serram, I; Kirk, J. M.; Lattanzi, V; Malinen, J.; Marcelino, N.; Martin-Domenech, R.; Caro, G. M. Munoz; Pineda, J.; Tercero, B.; Trevino-Morales, S. P.; Roncero, O.; Hacar, A.; Tafalla, M.; Ward-Thompson, D.

Contribution: Article

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2020/05/12

DOI: 10.1051/0004-6361/201937180

Abstract: Context. Sulphur […]

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Inelastic rate coefficients based on an improved potential energy surface for N-2 + N-2 collisions in a wide temperature range

Authors: Hong, Qizhen; Sun, Quanhua; Bartolomei, Massimiliano; Pirani, Fernando; Coletti, Cecilia

Contribution: Article

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2020/05/07

DOI: 10.1039/d0cp00364f

Abstract: A modification in the potential energy surface (PES) for N-2-N-2 interactions, reported in the literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been presented to improve its description of, particularly, the short range behavior for specific configurations, with the aim of producing a large database of vibration to vibration (V-V) and vibration to translation/rotation (V-T/R) energy transfer rate coefficients, with an […]

Electron impact ionization and fragmentation of biofuels

Authors: Lopes, M. Cristina A.; Pires, Wesley A. D.; Nixon, Kate L.; Amorim, Raony A. A.; da Silva, Daniel G. M.; Fernandes, Anne C. P.; Ghosh, Santunu; Jones, Darryl B.; Campbell, Laurence; Neves, Rafael F. C.; Duque, Humberto V.; Garcia, Gustavo; Blanco, Francisco; Brunger, Michael J.

Contribution: Review

Journal: EUROPEAN PHYSICAL JOURNAL D

Publication date: 2020/05/05

DOI: 10.1140/epjd/e2020-100481-9

Abstract: We present in this article, a review of our recent experimental and theoretical studies published in the literature on electron impact ionization and fragmentation of the primary alcohols methanol, ethanol, 1-propanol […]

Single Photon Emission from a Plasmonic Light Source Driven by a Local Field-Induced Coulomb Blockade

Authors: Leon, Christopher C.; Gunnarsson, Olle; de Oteyza, Dimas G.; Roslawska, Anna; Merino, Pablo; Grewal, Abhishek; Kuhnke, Klaus; Kern, Klaus

Contribution: Article

Journal: ACS NANO

Publication date: 2020/04/28

DOI: 10.1021/acsnano.9b09299

Abstract: A hallmark of quantum control is the ability to manipulate quantum emission at the nanoscale. Through scanning tunneling microscopy-induced luminescence (STML), we are able to generate plasmonic light originating from inelastic tunneling processes that occur in the vacuum between a tip and a few-nanometer-thick molecular film of C-60 deposited on Ag(111). Single photon emission, not of molecular excitonic origin, […]

New molecular species at redshift z=0.89

Authors: Tercero, B.; Cernicharo, J.; Cuadrado, S.; de Vicente, P.; Guelin, M.

Contribution: Article

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2020/04/24

DOI: 10.1051/0004-6361/202037837

Abstract: We present the first detections of CH3SH, C3H+, C3N, HCOOH, CH2CHCN, and H2CN in an extragalactic source. Namely the spiral arm of a galaxy located at z=0.89 on the line of sight to the radio-loud quasar PKS 1830-211. OCS, SO2, and NH2CN were also detected, raising the total number of molecular species identified in that early time galaxy to 54, not counting isotopologues. The detections were […]

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