Chemistry Archivos - Instituto De Física Fundamental

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells

Marcelo Castellanos2025-04-29T13:46:00+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics, Raquel Yanes|

Authors: Yanes-Rodriguez, Raquel; Villarreal, Pablo; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2025/04/16 DOI: 10.1039/d5cp00318k Abstract: We performed path-integral molecular dynamics (PIMD) simulations in the NVT ensemble to investigate the quantum solvation of Li2+ in He nanoclusters at a low temperature of 2 K. The interaction potentials were modeled using a sum-of-potentials [...]

Superoxide anion (O2-) collisions with CO2 molecules in the energy range of 50-950 eV

Marcelo Castellanos2025-04-29T11:13:25+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Guerra, C.; Leiferman, M.; Lozano, A. I.; Aguilar-Galindo, F.; Diaz-Tendero, S.; Oller, J. C.; Limao-Vieira, P.; Garcia, G. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2025/02/07 DOI: 10.1063/5.0242954 Abstract: A novel gas-phase molecular scattering study is reported for O-2(-) collisions with CO2 for impact energies ranging from 50 to 950 eV in the lab [...]

The many faces of vibrational energy relaxation in N2(v) + O(1D) collisions: Dynamics on 1? and 1? potential energy surfaces

Marcelo Castellanos2025-04-29T11:13:23+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Hong, Qizhen; Bartolomei, Massimiliano; Pirani, Fernando; Sun, Quanhua; Coletti, Cecilia Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2025/03/21 DOI: 10.1063/5.0255380 Abstract: Complete datasets of rate coefficients for the vibrational quenching of molecular nitrogen by collision with electronically excited atomic oxygen O(D-1) over a wide temperature range are calculated for the first time. Such data [...]

Non-adiabatic photodissociation dynamics of vinyl iodide from n?* and n?* transitions

Marcelo Castellanos2025-04-29T11:13:19+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Murillo-Sanchez, Marta L.; Poullain, Sonia Marggi; Limao-Vieira, Paulo; Zanchet, Alexandre; de Oliveira, Nelson; Gonzalez-Vazquez, Jesus; Banares, Luis Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2025/04/16 DOI: 10.1039/d5cp00236b Abstract: The photodissociation dynamics of vinyl iodide upon photoexcitation at 199.2 and 200 nm are investigated in a joint theoretical and experimental study. The gas-phase absorption spectrum [...]

Electron Attachment to Nitric Oxide (NO) Controversy

Marcelo Castellanos2025-04-29T11:13:17+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Lozano, Ana I.; Oller, Juan C.; Limao-Vieira, Paulo; Garcia, Gustavo Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2025/02/28 DOI: 10.1021/acs.jpca.4c07675 Abstract: We report novel total electron scattering cross sections (TCS) from nitric oxide (NO) in the impact energy range from 1 to 15 eV by using a magnetically confined electron transmission apparatus. The [...]

Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser Fields

Marcelo Castellanos2025-04-29T11:12:59+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Garcia-Vela, Alberto Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Publication date: 2025/02/10 DOI: 10.1021/acs.jctc.4c01677 Abstract: Control of molecular reaction dynamics has been pursued in the last decades. Among these reactions are molecular photodissociation processes governed by resonances. Controlling the lifetime of such resonances imply to control the time duration of the processes. Here, some [...]

Microsolvation of cationic alkali dimers in helium: quantum delocalization and solid-like/liquid-like behaviors of He shells

Marcelo Castellanos2025-04-29T11:12:58+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Yanes-Rodriguez, Raquel; Villarreal, Pablo; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2025/04/16 DOI: 10.1039/d5cp00318k Abstract: We performed path-integral molecular dynamics (PIMD) simulations in the NVT ensemble to investigate the quantum solvation of Li2+ in He nanoclusters at a low temperature of 2 K. The interaction potentials were modeled using a sum-of-potentials approach, [...]

Borophene nanoclusters: Energetics and structures from analytical potentials

Marcelo Castellanos2025-04-28T11:14:39+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Zergani, Farideh; Marques, Jorge M. C.; Bartolomei, Massimiliano; Pirani, Fernando Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/11/28 DOI: 10.1063/5.0239149 Abstract: Boron shows a variety of properties, determining a chemistry rich and complementary to that of carbon, the neighbor atom in the Periodic Table. In this work, we investigated the strength and nature of [...]

The role of intersystem crossing in the reactive collision of S+(4S) with H2

Marcelo Castellanos2025-04-28T11:14:37+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Zanchet, Alexandre; Roncero, Octavio; Karabulut, Ezman; Solem, Nicolas; Romanzin, Claire; Thissen, Roland; Alcaraz, Christian Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2024/07/28 DOI: 10.1063/5.0214447 Abstract: We report a study on the reactive collision of S+(S-4) with H-2, HD, and D-2 combining guided ion beam experiments and quantum-mechanical calculations. It is found that the reactive [...]

Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?

Marcelo Castellanos2025-04-28T11:14:36+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/01/17 DOI: 10.1039/d3cp05410a Abstract: Clathrate hydrates have the ability to encapsulate atoms and molecules within their cavities, and thus they could be potentially large storage capacity materials. The present work studies the multiple cage occupancy effects in the recently discovered He@sII crystal. On [...]