November 2023 - Instituto De Física Fundamental

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

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

Marcelo Castellanos2023-11-30T18:37:13+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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

Molecular Oxygen Trimer: Multiplet Structures and Stability Copy

Marcelo Castellanos2023-11-30T18:25:14+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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

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

Marcelo Castellanos2023-11-30T18:13:50+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

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

Marcelo Castellanos2024-03-27T13:57:59+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

Marcelo Castellanos2024-03-27T13:58:25+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Energy transfer in N-component nanosystems enhanced by pulse-driven vibronic many-body entanglement

Marcelo Castellanos2024-03-27T13:57:46+01:00Tags: Multidisciplinary Sciences. |

Authors: Gomez-Ruiz, Fernando J.; Acevedo, Oscar L.; Rodriguez, Ferney J.; Quiroga, Luis; Johnson, Neil F. Journal: SCIENTIFIC REPORTS Publication date: 2023/11/15 DOI: 10.1038/s41598-023-46256-z Abstract: The processing of energy by transfer and redistribution, plays a key role in the evolution of dynamical systems. At the ultrasmall and ultrafast scale of nanosystems, quantum coherence could in principle [...]

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

Marcelo Castellanos2024-03-27T13:57:28+01:00Tags: Biochemical Research Methods; Biochemistry & Molecular Biology; Computer Science, Interdisciplinary Applications; Crystallography; Mathematical & Computational Biology. |

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 [...]

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

Marcelo Castellanos2024-03-27T13:58:00+01:00Tags: Atomic, Molecular & Chemical. , Optics; Physics|

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 [...]