128 citations · 840 across the 35 of their papers we have counts for
36 papers
Formation of adducts of CH with Na, Mg and Al metal cations by radiative association
Niyazi Bulut, Octavio Roncero, Maria Mallo +6
The Mg-bearing cations MgCH, MgCH, MgCN, and MgCN have been recently observed in the carbon-rich envelope IRC\,+10216. These species are thought to…
Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H/HD Complexes
Meenu Upadhyay, Baruch Margulis, Octavio Roncero +3
Penning ionization allows {\it in situ} generation of ionic complexes to launch vibrational relaxation and dissociation dynamics for rare gas--H/HD complexes. The ensuing…
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…
MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems
Octavio Roncero, Pablo del Mazo-Sevillano
We present MADWAVE3, a FORTRAN90 code designed for quantum time dependent wave packet propagation in triatomic systems. This program allows the calculation of state-to-state probab…
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…
Gas phase Elemental abundances in Molecular cloudS (GEMS) VIII. Unlocking the CS chemistry: the CH + S CS + H and C + S CS + C reactions
Carlos M. R. Rocha, Octavio Roncero, Niyazi Bulut +15
We revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characte…
The magnesium paradigm in IRC+10216: Discovery of MgCH, MgCN, MgCH, and MgCN
J. Cernicharo, C. Cabezas, J. R. Pardo +7
We found four series of harmonically related lines in IRC\,+10216 with the Yebes\,40m and IRAM\,30m telescopes. The first series corresponds to a molecule with a rotational constan…
The chemistry of H2NC in the interstellar medium and the role of the C + NH3 reaction
M. Agundez, O. Roncero, N. Marcelino +3
We carried out an observational search for the recently discovered molecule H2NC, and its more stable isomer H2CN, toward eight cold dense clouds (L1544, L134N, TMC-2, Lupus-1A, L1…
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…
Gas phase Elemental abundances in Molecular cloudS (GEMS) VII. Sulfur elemental abundance
A. Fuente, P. Rivière-Marichalar, L. Beitia-Antero +18
Gas phase Elemental abundances in molecular CloudS (GEMS) is an IRAM 30m large program aimed at determining the elemental abundances of carbon (C), oxygen (O), nitrogen (N), and su…
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…
The role of highly vibrationally excited H2 initiating the N chemistry: Quantum study and 3-sigma detection of NH emission in the Orion Bar PDR
Javier R. Goicoechea, Octavio Roncero
The formation of hydrides by gas-phase reactions between H2 and a heavy element atom is a very selective process. Reactions with ground-state neutral carbon, oxygen, nitrogen, and…
Formation of phosphorus monoxide (PO) in the interstellar medium: insights from quantum-chemical and kinetic calculations
Juan García de la Concepción, Cristina Puzzarini, Vincenzo Barone +2
In recent years, phosphorus monoxide (PO) -- an important molecule for prebiotic chemistry -- has been detected in star-forming regions and in the comet 67P/Churyumov-Gerasimenko.…
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…
Gas phase Elemental abundances in Molecular cloudS (GEMS). IV. Observational results and statistical trends
M. Rodríguez-Baras, A. Fuente, P. Riviére-Marichalar +33
Gas phase Elemental abundances in Molecular CloudS (GEMS) is an IRAM 30m Large Program designed to estimate the S, C, N, and O depletions and gas ionization degree, X(e-), in a set…
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…
Hyperfine excitation of SH by H
François Lique, Alexandre Zanchet, Niyazi Bulut +2
SH is a surprisingly widespread molecular ion in diffuse interstellar clouds. There, it plays an important role triggering the sulfur chemistry. In addition, SH emission li…
Gas phase Elemental abundances in Molecular cloudS (GEMS). II. On the quest for the sulphur reservoir in molecular clouds: the case
D. Navarro-Almaida, R. Le Gal, A. Fuente +30
Sulphur is one of the most abundant elements in the Universe. Surprisingly, sulphuretted molecules are not as abundant as expected in the interstellar medium, and the identity of t…
Formation of interstellar SH from vibrationally excited H: Quantum study of S + H SH + H reactions and inelastic collisions
Alexandre Zanchet, Francois Lique, Octavio Roncero +2
The rate constants for the formation, destruction, and collisional excitation of SH are calculated from quantum mechanical approaches using two new SH potential energy su…
Gas phase Elemental abundances in Molecular cloudS (GEMS) I. The prototypical dark cloud TMC 1
A. Fuente, D. Navarro, P. Caselli +30
GEMS is an IRAM 30m Large Program whose aim is determining the elemental depletions and the ionization fraction in a set of prototypical star-forming regions. This paper presents t…