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 [...]

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

2023-11-30T17:19:44+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 [...]

Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data

2023-11-30T17:19:28+01:00Tags: , |

Authors: de Oca-Estevez, Maria Judit Montes; Prosmiti, Rita Journal: JOURNAL OF MOLECULAR GRAPHICS & MODELLING Publication date: 2023/11/01 DOI: 10.1016/j.jmgm.2023.108562 Abstract: Computational quantum chemistry has become a powerful tool with a wide range of possibilities to solve chemical-physical problems. As a result of this, the interest in the applications of computational quantum chemistry has expanded [...]

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