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

2020-06-28T20:20:00+02:00Tags: , , , |

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 [...]

Probing Criegee intermediate reactions with methanol by FTMW spectroscopy

2020-06-28T20:20:00+02:00Tags: , , , |

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 [...]

Atomic-Scale Dynamics Probed by Photon Correlations

2020-06-23T20:20:00+02:00Tags: , , , |

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 [...]

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

2020-06-22T20:20:00+02:00Tags: , , , , |

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 [...]

Signature of a conical intersection in the dissociative photoionization of formaldehyde

2020-06-21T20:20:00+02:00Tags: , , , |

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(+), [...]

Hyperfine excitation of SH+ by H

2020-06-12T20:20:00+02:00Tags: |

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

2020-07-20T11:26:51+02:00Tags: |

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 [...]

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

2020-07-20T11:26:51+02:00Tags: , , , , , |

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 [...]

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

2020-07-20T11:26:51+02:00Tags: |

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 [...]

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

2020-07-20T11:26:51+02:00Tags: , , , |

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 [...]