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

2024-03-27T13:58:31+01:00Tags: , , , |

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: 2023/02/22 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 [...]

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

2024-03-27T13:58:25+01:00Tags: , , , |

Authors: Silva, Murilo O.; Moreira, Giseli M.; Rosado, Jaime; Blanco, Francisco; Garcia, Gustavo; Bettega, Marcio H. F.; da Costa, Romarly F. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/11/21 DOI: 10.1039/d3cp04619b Abstract: We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions [...]

Imaging the photodissociation dynamics of internally excited ethyl radicals from high Rydberg states

2024-03-27T13:58:22+01:00Tags: , , , |

Authors: Rubio-Lago, Luis; Chicharro, David V.; Poullain, Sonia Marggi; Zanchet, Alexandre; Koumarianou, Greta; Glodic, Pavle; Samartzis, Peter C.; Garcia-Vela, Alberto; Banares, Luis Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/04/26 DOI: 10.1039/d2cp05082j Abstract: The site-specific hydrogen-atom elimination mechanism previously reported for photoexcited ethyl radicals (CH3CH2) [D. V. Chicharro et al., Chem. Sci., 2019, 10, 6494] [...]

Photodissociation dynamics of methylamine in the blue edge of the A-band. I. The H-atom elimination channel

2024-03-27T13:58:21+01:00Tags: , , , |

Authors: Recio, Pedro; Cachon, Javier; Zanchet, Alexandre; Poullain, Sonia Marggi; Banares, Luis Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2023/06/21 DOI: 10.1063/5.0152993 Abstract: The photodissociation dynamics of methylamine (CH3NH2) upon excitation in the blue edge of the first absorption A-band, in the 198-203 nm range, are investigated by means of nanosecond pump-probe laser pulses and [...]

Recent Developments in Kramers’ Theory of Reaction Rates

2024-03-27T13:58:19+01:00Tags: , , , |

Authors: Pollak, Eli; Miret-Artes, Salvador Journal: CHEMPHYSCHEM Publication date: 2023/08/15 DOI: 10.1002/cphc.202300272 Abstract: In this short review, we provide an update of recent developments in Kramers' theory of reaction rates. After a brief introduction stressing the importance of this theory initially developed for chemical reactions, we briefly present the main theoretical formalism starting from the [...]

High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules

2024-03-27T13:58:13+01:00Tags: , , , |

Authors: Mitrushchenkov, Akexander O. O.; de Lara-Castells, Maria Pilar Journal: CHEMPHYSCHEM Publication date: 2023/08/15 DOI: 10.1002/cphc.202300317 Abstract: Novel highly selective synthesis techniques have enable the production of atomically precise monodisperse metal clusters (AMCs) of subnanometer size. These AMCs exhibit 'molecule-like' structures that have distinct physical and chemical properties, significantly different from those of nanoparticles and [...]

Solvation of cationic copper clusters in molecular hydrogen

2024-03-27T13:58:03+01:00Tags: , , , |

Authors: Lushchikova, O. V.; Reichegger, J.; Kollotzek, S.; Zappa, F.; Mahmoodi-Darian, M.; Bartolomei, M.; Campos-Martinez, J.; Gonzalez-Lezana, T.; Pirani, F.; Scheier, P. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/09/27 DOI: 10.1039/d3cp03452f Abstract: Multiply charged superfluid helium nanodroplets are utilized to facilitate the growth of cationic copper clusters (Cun+, where n = 1-8) that are [...]

Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments: DO-D Bond Dissociation Energy

2024-03-27T13:58:01+01:00Tags: , , , , |

Authors: Kumar, Sarvesh; Hoshino, Masamitsu; Kerkeni, Boutheina; Garcia, Gustavo; Limao-Vieira, Paulo Journal: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Publication date: 2023/06/05 DOI: 10.1021/acs.jpclett.3c00786 Abstract: H2O/D2O negative ion time-of-flightmassspectra from electron transfer processes at different collision energieswith neutral potassium yield OH-/OD-, O-, and H-/D-. The branching ratios show a relevant energy dependence with animportant isotope effect in [...]

The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations

2024-03-27T13:58:00+01:00Tags: , , |

Authors: Kumar, S.; Duflot, D.; Jones, N. C.; Hoffmann, S. V.; Garcia, G.; Limao-Vieira, P. Journal: EUROPEAN PHYSICAL JOURNAL D Publication date: 2023/11/01 DOI: 10.1140/epjd/s10053-023-00771-w Abstract: The electronic state spectroscopy of 2(5H)-thiophenone, C4H4OS, has been investigated by high-resolution vacuum ultraviolet photoabsorption in the 3.76-10.69 eV energy range using synchrotron radiation, together with novel quantum chemical [...]

Improved Quantum-Classical Treatment of N2-N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets

2024-03-27T13:57:59+01:00Tags: , , , |

Authors: Hong, Qizhen; Storchi, Loriano; Sun, Quanhua; Bartolomei, Massimiliano; Pirani, Fernando; Coletti, Cecilia Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Publication date: 2023/11/26 DOI: 10.1021/acs.jctc.3c01103 Abstract: [Storchi, Loriano; Coletti, Cecilia] Univ Gabriele Annunzio Chieti Pescara, Dipartimento Farm, I-66100 Chieti, Italy; [Hong, Qizhen; Sun, Quanhua] Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas [...]

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