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Computational Energy Spectra of the H2O@C70 Endofullerene

2024-03-27T13:57:17+01:00Tags: , , , |

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2023/10/06 DOI: 10.1002/cphc.202300570 Abstract: A water molecule confined inside the C-70 fullerene was quantum-mechanically described using a computational approach within the MCTDH framework. Such procedure involves the development of a full-dimensional coupled hamiltonian, with an exact kinetic energy operator, including all rotational, translational and [...]

Photodissociation dynamics of methylamine in the blue edge of the A-band. II. The NH2 + CH3 channel

2024-03-27T13:57:16+01:00Tags: , , , |

Authors: Cachon, Javier; Recio, Pedro; Zanchet, Alexandre; Marggi Poullain, Sonia; Banares, Luis Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2023/08/14 DOI: 10.1063/5.0159855 Abstract: The photodissociation dynamics leading to the C-N bond cleavage in methylamine (CH3NH2) are investigated upon photoexcitation in the blue edge of the first absorption A-band, in the 198-204 nm range. Velocity map [...]

An ab initio study of the photodissociation of CH2I and CH2I+

2024-03-27T13:57:08+01:00Tags: , , , |

Authors: Bouallagui, A.; Zanchet, A.; Banares, L.; Garcia-Vela, A. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/08/02 DOI: 10.1039/d3cp01460f Abstract: Photodissociation of the CH2I radical and the CH2I+ cation is studied by means of high-level ab initio calculations, including spin-orbit effects. Potential-energy curves (PEC) along the dissociating bond distances involved in some fragmentation pathways of [...]

Trihydrogen Cation Helium Clusters: A New Potential Energy Surface

2024-03-27T13:57:08+01:00Tags: , , , |

Authors: Breton, Jose; Hernandez-Rojas, Javier; Hernandez, Marta I.; Campos-Martinez, Jose; Gonzalez-Lezana, Tomas Journal: CHEMPHYSCHEM Publication date: 2023/09/19 DOI: 10.1002/cphc.202300425 Abstract: We present a new analytical potential energy surface (PES) for the interaction between the trihydrogen cation and a He atom, H3+-He ${{H}_{3}{+}-He}$, in its electronic ground state. The proposed PES has been built as a [...]

Reply to the ‘Comment on Perturbation theory of scattering for grazing-incidence fast-atom diffraction’ by G. A. Bocan, H. Breiss, S. Szilasi, A. Momeni, E. M. S. Casagrande, E. A. Sanchez, M. S. Gravielle and H. Khemliche, Phys. Chem. Chem. Phys., 2023, 25, DOI: 10.1039/D3CP02486E

2024-03-27T13:57:02+01:00Tags: , , , |

Authors: Allison, W.; Miret-Artes, S.; Pollak, E. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/12/13 DOI: 10.1039/d3cp04559e Abstract: In this Reply, we show that criticisms of perturbation theory for grazing-incidence fast-atom diffraction (GIFAD) are ill-founded. We show explicitly that our formulation (W. Allison, S. Miret-Artes and E. Pollak, Phys. Chem. Chem. Phys., 2022, 24, 15851) [...]

The Electron–Phonon Interaction at Vicinal Metal Surfaces Measured with Helium Atom Scattering

2023-11-30T18:37:13+01:00Tags: , , , |

Authors: Benedek, Giorgio; Miret-Artés, Salvador; Manson, Joseph R.; Toennies, Jan P. Journal: Nanomaterials Publication date: 2023/11/22 DOI: 10.3390/nano13232997 Abstract: Recently, it was demonstrated that inelastic helium atom scattering from conducting surfaces provides a direct measurement of the surface electron–phonon coupling constant (mass enhancement factor λ) via the temperature or the incident wave vector dependence of [...]

Molecular Oxygen Trimer: Multiplet Structures and Stability Copy

2023-11-30T18:25:14+01:00Tags: , , , |

Authors: Castro-Gomez, L. Beatriz; Campos-Martínez, José; Hernández, Marta I.; Hernandez-Lamoneda, Ramon Journal: CHEMPHYSCHEM Publication date: 2023/10/05 DOI: 10.1002/cphc.202300387 Abstract: We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio [...]

Detection of a C4 Criegee Intermediate: Fourier-Transform Microwave Spectroscopy of Methacrolein Oxide

2023-11-30T18:13:50+01:00Tags: , , , |

Authors: Endo, Yasuki; Chung, Chen-An; Witek, Henryk A.; Cabezas, Carlos; Lee, Yuan-Pern Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2023/10/10 DOI: 10.1021/acs.jpca.3c05553 Abstract: Pure rotational transitions of methacrolein oxide (MACRO) were observed by Fourier-transform microwave spectroscopy. Among the four low-lying conformers existing within an energy window of 3 kcal/mol, only the lowest-energy conformer, the [...]

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

2023-02-28T10:50:04+01:00Tags: , , , , , |

¡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 [...]

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

2023-02-21T13:37:29+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: [...]

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