Physical; Physics Archivos - Page 4 Of 19 - Instituto De Física Fundamental

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

Marcelo Castellanos2025-04-28T11:13:23+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: 2024/01/17 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 [...]

A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar2H+)

Marcelo Castellanos2025-04-28T11:13:22+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Montes de Oca-Estevez, Maria Judit; Valdes, Alvaro; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/02/22 DOI: 10.1039/d3cp05865d Abstract: One of the most fascinating discoveries in recent years, in the cold and low pressure regions of the universe, was the detection of ArH+ and HeH+ species. The identification of such noble gas-containing molecules [...]

Photodissociation of the CH2Cl radical: A high-level ab initio study

Marcelo Castellanos2025-04-28T11:13:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Charfeddine, F.; Yazidi, O.; Zanchet, A.; Banares, L.; Garcia-Vela, A. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/12/21 DOI: 10.1063/5.0243800 Abstract: Photodissociation of the CH2Cl radical is investigated by using high-level multireference configuration interaction ab initio methods, including the spin-orbit coupling. All possible fragmentation pathways, namely, CH2Cl + h nu -> CH2 + Cl, [...]

Photodissociation of the CH2Br radical: A theoretical study

Marcelo Castellanos2025-04-28T11:13:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Charfeddine, F.; Zanchet, A.; Yazidi, O.; Cuevas, C. A.; Saiz-Lopez, A.; Banares, L.; Garcia-Vela, A. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/02/21 DOI: 10.1063/5.0187546 Abstract: Bromine atom (Br) reactions lead to ozone depletion in the troposphere and stratosphere. Photodegradation of bromocarbons is one of the main sources of bromine atoms in the atmosphere. [...]

Rotational spectra of five cyano derivatives of fluorene

Marcelo Castellanos2025-04-28T11:13:08+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Cabezas, Carlos; Janeiro, Jesus; Steber, Amanda L.; Perez, Dolores; Bermudez, Celina; Guitian, Enrique; Lesarri, Alberto; Cernicharo, Jose Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/09/18 DOI: 10.1039/d4cp01924e Abstract: The recent interstellar detection of individual polycyclic aromatic hydrocarbons (PAHs) in the dense molecular cloud TMC-1 brings interest in related species that could be present in [...]

In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol

Marcelo Castellanos2025-04-28T11:13:05+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Bovolenta, Giulia M.; Silva-Vera, Gabriela; Bovino, Stefano; Molpeceres, German; Kaestner, Johannes; Vogt-Geisse, Stefan Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/07/10 DOI: 10.1039/d4cp01865f Abstract: Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an [...]

Support effects on conical intersections of Jahn-Teller fluxional metal clusters on the sub-nanoscale

Support effects on conical intersections of Jahn-Teller fluxional metal clusters on the sub-nanoscale

Marcelo Castellanos2024-11-23T20:22:39+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Krupka, Katarzyna M.; de Lara-Castells, Maria Pilar Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/10/09 DOI: 10.1039/d4cp03271c Abstract: The concept of fluxionality has been invoked to explain the enhanced catalytic properties of atomically precise metal clusters of subnanometer size. Cu-3 isolated in the gas phase is a classical case of a fluxional metal [...]

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations

Marcelo Castellanos2024-08-08T15:46:47+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Valdes, Alvaro; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0210866 Abstract: We present new results on the underlying guest-host interactions and spectral characterization of a CO2 molecule confined in the cages of the sI clathrate hydrate. Such types of porous solids raise computational challenges, as they are of practical [...]

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Marcelo Castellanos2024-08-08T15:44:32+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Goicoechea, Javier R.; Roncero, Octavio Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/05/14 DOI: 10.1063/5.0206895 Abstract: CH3+, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly [...]

Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures

Marcelo Castellanos2024-03-27T13:58:34+01:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/28 DOI: 10.1039/d3cp00603d Abstract: One of the several possibilities offered by the interesting clathrate hydrates is the opportunity to encapsulate several atoms or molecules, in such a way that more efficient storage materials could be explored or new molecules that otherwise do not [...]