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

2022-04-19T10:18:59+02:00Tags: , , , |

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 [...]

Imaging the elusive C-C bond dissociation channel of photoexcited ethyl radical

2022-04-07T12:30:45+02:00Tags: , , , |

Authors: Marggi Poullain, Sonia; Rubio-Lago, Luis; Chicharro, David V.; Boullagui, Aymen; Zanchet, Alexandre; Yazidi, Ounaies; Garcia-Vela, Alberto; Banares, Luis Journal: MOLECULAR PHYSICS Publication date: 2022/01/17 DOI: 10.1080/00268976.2021.1984598 Abstract: The C-C bond dissociation channel of the ethyl (CH3-CH2) radical is investigated at 197.4, 199.98 and 201 nm by velocity map imaging and resonance enhanced multiphoton ionisation [...]

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

2022-04-07T12:30:45+02:00Tags: , , , |

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 [...]

Vibrational effects in the quantum dynamics of the H + D-2(+) charge transfer reaction

2022-04-07T12:30:41+02:00Tags: , , , |

Authors: Roncero, O.; Andrianarijaona, V; Aguado, A.; Sanz-Sanz, C. Journal: MOLECULAR PHYSICS Publication date: 2022/01/17 DOI: 10.1080/00268976.2021.1948125 Abstract: The H + D-2(+)(v = 0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different channels: [...]

Assessment of DFT approaches in noble gas clathrate-like clusters: stability and thermodynamics

2022-04-07T12:30:40+02:00Tags: , , , |

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/01/19 DOI: 10.1039/d1cp04935f Abstract: We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO-CCSD(T)), as well as a variety of density functional theory (DFT) approaches on He@(H2O)(N) cage systems. We have [...]

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

2022-04-06T20:22:00+02:00Tags: , |

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 [...]

Aggregation of coronene: the effect of carboxyl and amine functional groups

2022-04-05T17:41:22+02:00Tags: , , , |

Authors: Correia, C. F. O.; Marques, J. M. C.; Bartolomei, M.; Pirani, F.; Macoas, E.; Martinho, J. M. G. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/14 DOI: 10.1039/d0cp05447j Abstract: The aggregation of coronene is relevant to understand the formation of carbon nanomaterials, including graphene quantum dots (GQDs) that show exceptional photophysical properties. This article [...]

Helium Isotopes Quantum Sieving through Graphtriyne Membranes

2022-04-05T17:41:22+02:00Tags: , , , |

Authors: Hernandez, Marta I.; Bartolomei, Massimiliano; Campos-Martinez, Jose Journal: NANOMATERIALS Publication date: 2021/01/01 DOI: 10.3390/nano11010073 Abstract: We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and compared for both Helium isotopes. [...]

Statistical investigations of the S(D-1) plus HD reaction in the quantum regime

2022-04-05T17:41:19+02:00Tags: , , , |

Authors: Gonzalez-Lezana, Tomas; Larregaray, Pascal; Bonnet, Laurent Journal: CHEMICAL PHYSICS LETTERS Publication date: 2021/01/16 DOI: 10.1016/j.cplett.2020.138228 Abstract: The dynamics of the Se (D-1)+HD reaction has been investigated in the low energy regime by means of a statistical quantum method and mean potential phase space theory. Statistical predictions for cross sections down to 10(-4) eV and [...]

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

2022-04-05T17:41:19+02:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2021/02/16 DOI: 10.1002/cphc.202001035 Abstract: The formation of specific clathrate hydrates and their transformation at given thermodynamic conditions depends on the interactions between the guest molecule/s and the host water lattice. Understanding their structural stability is essential to control structure-property relations involved [...]

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