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 [...]

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 [...]

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 [...]

Site-specific hydrogen-atom elimination in photoexcited alkyl radicals

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

Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/21 DOI: 10.1039/d0cp05410k Abstract: A prompt site-specific hydrogen-atom elimination from the a-carbon atom (C-alpha) has been recently reported to occur in the photodissociation of ethyl radicals following excitation at 201 nm [...]

Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium

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

Authors: Insausti, Aran; Alonso, Elena R.; Tercero, Belen; Santos, Jose, I; Calabrese, Camilla; Vogt, Natalja; Corzana, Francisco; Demaison, Jean; Cernicharo, Jose; Cocinero, Emilio J. Journal: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Publication date: 2021/02/04 DOI: 10.1021/acs.jpclett.0c03050 Abstract: Rotational spectroscopy provides the most powerful means of identifying molecules of biological interest in the interstellar medium (ISM), but [...]

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