Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies

2023-01-30T17:41:47+01:00Tags: , , |

Authors: Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2022/09/08 DOI: 10.1021/acs.jpcc.2c04140 Abstract: We performed first-principles computations to investigate the complex interplay of molecular interaction energies in determining the lattice structure and stability of CO2@sH clathrate hydrates. Density functional theory computations using periodic boundary conditions were employed to characterize energetics and [...]

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

2023-01-27T15:32:42+01:00Tags: , , , |

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 [...]

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

2023-01-27T15:32:42+01:00Tags: , , , |

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: [...]

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

2023-01-27T15:32:42+01:00Tags: , , , |

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 [...]

Real Space Visualization of Entangled Excitonic States in Charged Molecular Assemblies

2023-01-27T15:32:38+01:00Tags: , , , |

Authors: Dolezal, Jiri; Canola, Sofia; Hapala, Prokop; Ferreira, Rodrigo Cezar de Campos; Merino, Pablo; Svec, Martin Journal: ACS NANO Publication date: 2022/01/25 DOI: 10.1021/acsnano.1c08816 Abstract: Entanglement of excitons holds great promise for the future of quantum computing, which would use individual molecular dyes as building blocks of their circuitry. Studying entangled excitonic eigenstates emerging in [...]

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

2023-01-27T15:32:37+01:00Tags: , , , |

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 [...]

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

2023-01-27T15:32:36+01:00Tags: , , , |

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 [...]

Methanol Negative Ion Fragmentation Probed in Electron Transfer Experiments

2023-01-27T15:32:36+01:00Tags: , , , |

Authors: Isabel Lozano, Ana; Kumar, Sarvesh; Kerkeni, Boutheina; Garcia, Gustavo; Limao-Vieira, Paulo Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2022/02/24 DOI: 10.1021/acs.jpca.1c07588 Abstract: In this contribution, we report a novel comprehensive investigation on negative ion formation from electron transfer processes mediated by neutral potassium atom collisions with neutral methanol molecules employing experimental and theoretical [...]

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

2023-01-27T15:32:32+01:00Tags: , |

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 [...]

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

2023-01-27T15:32:32+01:00Tags: , , , |

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 [...]

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