Non-Gaussian entanglement swapping between three-mode spontaneous parametric down-conversion and three qubits

2022-09-19T15:57:10+02:00Tags: , , |

Authors: Casado, A. Agusti; Sabin, C. Journal: PHYSICAL REVIEW A Publication date: 2022/02/03 DOI: 10.1103/PhysRevA.105.022401 Abstract: In this work we study the production and swapping of non-Gaussian multipartite entanglement in a setup containing a parametric amplifier which generates three photons in different modes coupled to three qubits. We prove that the entanglement generated in this [...]

An ab initio study of the photodissociation of the vinyl radical

2022-09-19T15:57:09+02:00Tags: , , , |

Authors: Bouallagui, A.; Zanchet, A.; Banares, L.; Garcia-Vela, A. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/03/23 DOI: 10.1039/d2cp00180b Abstract: Photodissociation of the vinyl radical through pathways CH2CH -> CH2C + H, CH2CH -> CHCH + H, and CH2CH -> CH2 + CH is investigated by means of high-level ab initio calculations. Potential-energy curves (PECs) [...]

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

2022-09-19T15:57:09+02:00Tags: , , , |

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 [...]

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

2022-06-22T16:42:03+02:00Tags: , , , |

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 [...]

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 [...]

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 [...]

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 [...]

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 [...]

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