Molecular & Chemical. Archivos - Instituto De Física Fundamental

The stochastic wave function method for diffusion of alkali atoms on metallic surfaces

MCastell2023-03-30T23:12:27+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Torres-Miyares, E. E.; Ward, D. J.; Rojas-Lorenzo, G.; Rubayo-Soneira, J.; Allison, W.; Miret-Artes, S. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/02/05 DOI: 10.1039/d2cp05511b Abstract: The stochastic wave function method is proposed to study the diffusion regimes of alkali atoms on metallic surfaces. The Lindblad approach, based on the microscopic Hamiltonian information in the [...]

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H-2 + H2?+H3+ + H reaction: application to plasma modelling

MCastell2023-03-30T23:12:25+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: del Mazo-Sevillano, P.; Felix-Gonzalez, D.; Aguado, A.; Sanz-Sanz, C.; Kwon, D. -H.; Roncero, O. Journal: MOLECULAR PHYSICS Publication date: 2023/03/01 DOI: 10.1080/00268976.2023.2183071 Abstract: The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H-2(+) reactant. A new potential energy surface [...]

Seminario IFF #1/2023 – Dr. Tomás González Lezana – “Simulaciones Moleculares en Agregados de Helio”

Seminario IFF #1/2023 – Dr. Tomás González Lezana – “Simulaciones Moleculares en Agregados de Helio”

MCastell2023-02-28T10:50:04+01:00Tags: Atomic, Chemistry, helio, Molecular & Chemical. , Physical; Physics, Simulaciones|

¡Comenzamos con fuerza el ciclo de seminarios del IFF en 2023! En esta ocasión, nuestro compañero Tomás González Lezana, director del Departamento de Procesos Atómicos, Moleculares y en Superficies (PAMS) del IFF, impartirá una charla de título "Simulaciones Moleculares en Agregados de Helio" el próximo lunes 27 de febrero en la Sala de Conferencias de [...]

Optical isolators based on nonreciprocal four-wave mixing

MCastell2023-02-21T13:39:30+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Muñoz de las Heras, A.; Carusotto, I. Journal: PHYSICAL REVIEW A Publication date: 2022/12/29 DOI: 10.1103/PhysRevA.106.063523 Abstract: In this work we propose and theoretically characterize optical isolators consisting of an all-dielectric and nonmagnetic resonator featuring an intensity-dependent refractive index and a strong coherent field propagating in a single direction. Such devices can be straightforwardly [...]

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

MCastell2023-02-21T13:37:29+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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

MCastell2023-02-21T13:37:28+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

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

MCastell2023-02-21T13:37:27+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

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

MCastell2023-02-21T13:37:20+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Quantum Fourier analysis for multivariate functions and applications to a class of Schrodinger-type partial differential equations

MCastell2023-02-21T13:37:18+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

Authors: Garcia-Molina, Paula; Rodriguez-Mediavilla, Javier; Jose Garcia-Ripoll, Juan Journal: PHYSICAL REVIEW A Publication date: 2022/01/31 DOI: 10.1103/PhysRevA.105.012433 Abstract: In this work we develop a highly efficient representation of functions and differential operators based on Fourier analysis. Using this representation, we create a variational hybrid quantum algorithm to solve static, Schrodinger-type, Hamiltonian partial differential equations (PDEs), [...]

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

MCastell2023-02-21T13:37:15+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

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 [...]