70 citations · 289 across the 16 of their papers we have counts for
16 papers
Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH
Pablo del Mazo-Sevillano, Susana Gomez-Carrasco, Alfredo Aguado +1
Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states…
Inelastic H + H Collision rates and their impact in the determination of the excitation temperature of H
Daniel Felix-Gonzalez, Pablo del Mazo-Sevillano, Alfredo Aguado +5
Context. In dffuse interstellar clouds the excitation temperature derived from the lowest levels of H is systematically lower than that derived from H2. The differences may b…
Quantum study of the CH photodissociation in full dimension Neural Networks potential energy surfaces
Pablo del Mazo-Sevillano, Alfredo Aguado, Javier R. Goicoechea +1
CH, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by the James Webb Space Telescope. The photodissociation of this ion i…
Vibrational, non-adiabatic and isotopic effects in the dynamics of the H + H H + H reaction: application to plasma modeling
P. del Mazo-Sevillano, D. Félix-González, A. Aguado +3
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 reactant…
Spin-orbit transitions in the N() + H NH(, )+ H() reaction, using adiabatic and mixed quantum-adiabatic statistical approaches
Susana Gomez-Carrasco, Daniel Felix-Gonzalez, Alfredo Aguado +1
The cross section and rate constants for the title reaction are calculated for all the spin-orbit states of N() using two statistical approaches, one purely adiabati…
Vibrational effects in the quantum dynamics of the H + D_2^+ charge transfer reaction
O. Roncero, V. Andrianarijaona, A. Aguado +1
The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-t…
Near-resonant effects in the quantum dynamics of the H+H H+ H charge transfer reaction and isotopic variants
Cristina Sanz-Sanz, Alfredo Aguado, Octavio Roncero
The non-adiabatic quantum dynamics of the H+H H+ H charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method…
Bottlenecks to interstellar sulfur chemistry: Sulfur-bearing hydrides in UV-illuminated gas and grains
J. R. Goicoechea, A. Aguado, S. Cuadrado +8
Hydride molecules lie at the base of interstellar chemistry, but the synthesis of sulfuretted hydrides is poorly understood. Motivated by new observations of the Orion Bar PDR - 1'…
Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction
Pablo del Mazo-Sevillano, Alfredo Aguado, Octavio Roncero
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a so…
Gas-phase Elemental abundances in Molecular cloudS (GEMS) III. Unlocking the CS chemistry: the CS+O reaction
N. Bulut, O. Roncero, A. Aguado +36
CS is among the most abundant gas-phase S-bearing molecules in cold dark molecular clouds. It is easily observable with several transitions in the millimeter wavelength range, and…
The ALMA view of UV irradiated cloud edges: unexpected structures and processes
Javier R. Goicoechea, S. Cuadrado, J. Pety +8
Far-UV photons (E<13.6 eV) from hot massive stars regulate, or at least influence, the heating, ionization, and chemistry of most of the neutral interstellar medium. Investigating…
Trans-cis molecular photoswitching in interstellar Space
S. Cuadrado, J. R. Goicoechea, O. Roncero +3
As many organic molecules, formic acid (HCOOH) has two conformers (trans and cis). The energy barrier to internal conversion from trans to cis is much higher than the thermal energ…
Ionization fraction and the enhanced sulfur chemistry in Barnard 1
A. Fuente, J. Cernicharo, E. Roueff +7
Barnard B1b has revealed as one of the most interesting globules from the chemical and dynamical point of view. It presents a rich molecular chemistry characterized by large abunda…
OH+ in astrophysical media: state-to-state formation rates, Einstein coefficients and inelastic collision rates with He
S. Gomez-Carrasco, B. Godard, F. Lique +9
The rate constants required to model the OH observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, sta…
Depolarizing collisions with hydrogen: neutral and singly ionized alkaline earths
Rafael Manso Sainz, Octavio Roncero, Cristina Sanz-Sanz +3
Depolarizing collisions are elastic or quasielastic collisions that equalize the populations and destroy the coherence between the magnetic sublevels of atomic levels. In astrophys…
Electron transport signature of H dissociation on atomic gold wires
Alexandre Zanchet, Anaís Dorta-Urra, Octavio Roncero +4
Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H dissociation on a gold atomic wire and the…