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Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

Marcelo Castellanos2023-09-28T16:57:42+02:00Tags: Chemistry, hydrates, Multidisciplinary. , quantized dynamics|

Authors: Valdes, Alvaro; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2023/06/30 DOI: 10.1002/jcc.27110 Abstract: We report new results on the translational-rotational (T-R) states of the CO2 molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration time-dependent Hartree methodology to solve the nuclear molecular Hamiltonian, and to address issues on the [...]

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

Marcelo Castellanos2023-09-27T17:49:45+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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 [...]

Searches for bridged bicyclic molecules in space-norbornadiene and its cyano derivatives

Marcelo Castellanos2023-09-27T17:49:38+02:00Tags: Chemistry, Physical. |

Authors: Martin-Drumel, Marie-Aline; Spaniol, Jean-Thibaut; Holzel, Helen; Agundez, Marcelino; Cernicharo, Jose; Moth-Poulsen, Kasper; Jacovella, Ugo Journal: FARADAY DISCUSSIONS Publication date: 2023/09/20 DOI: 10.1039/d3fd00016h Abstract: The norbornadiene (NBD) molecule, C7H8, owes its fame to its remarkable photoswitching properties that are promising for molecular solar-thermal energy storage systems. Besides this photochemical interest, NBD is a rather unreactive [...]

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H-2 + H2?+H3+ + H reaction: application to plasma modelling

Marcelo Castellanos2023-09-27T17:49:37+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: 2023/03/01 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 [...]

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

Marcelo Castellanos2023-09-27T17:49:34+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

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] [...]

Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics

Marcelo Castellanos2023-09-27T17:49:31+02:00Tags: Chemistry, Multidisciplinary. |

Authors: Valdes, Alvaro; Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2023/06/30 DOI: 10.1002/jcc.27110 Abstract: We report new results on the translational-rotational (T-R) states of the CO2 molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration time-dependent Hartree methodology to solve the nuclear molecular Hamiltonian, and to address issues on the [...]

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

Marcelo Castellanos2023-09-27T17:49:19+02:00Tags: 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 [...]

Cross Sections for Electron Scattering from Cadmium: Theory and Experiment

Marcelo Castellanos2023-09-27T17:49:16+02:00Tags: Chemistry, Multidisciplinary; Chemistry, Multidisciplinary. , Physical; Physics|

Authors: Marinkovic, B. P.; McEachran, R. P.; Fursa, D. V.; Bray, I.; Umer, H.; Blanco, F.; Garcia, G.; Brunger, M. J.; Campbell, L.; Jones, D. B. Journal: JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA Publication date: 2023/06/01 DOI: 10.1063/5.0145933 Abstract: Results from the application of optical potential, relativistic optical potential, relativistic convergent close-coupling, and binary [...]

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

Marcelo Castellanos2023-09-27T17:49:14+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Multidisciplinary; Physics, Physical; Nanoscience & Nanotechnology; Materials Science|

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 [...]

Helium nanodroplets as an efficient tool to investigate hydrogen attachment to alkali cations (vol 25, pg 462, 2023)

Marcelo Castellanos2023-09-27T17:49:11+02:00Tags: Atomic, Chemistry, Molecular & Chemical. , Physical; Physics|

Authors: Kollotzek, Siegfried; Campos-Martinez, Jose; Bartolomei, Massimiliano; Pirani, Fernando; Tiefenthaler, Lukas; Hernandez, Marta I.; Lazaro, Teresa; Zunzunegui-Bru, Eva; Gonzalez-Lezana, Tomas; Breton, Jose; Hernandez-Rojas, Javier; Echt, Olof; Scheier, Paul Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2023/06/15 DOI: 10.1039/d3cp90119j Abstract: