Capturing quantum effects with quasi-classical trajectories in the D + H+3 → H2D+ + H reaction

Autor: Matthew Braunstein, Laurent Bonnet, Octavio Roncero

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

17 pags., 12 figs., 3 tabs.
We present quasi-classical trajectory (QCT) cross sections, rate constants, and product state distributions for the D + H+3 → H2D+ + H reaction. Using the same H+4 potential surface, the rate constants obtained from

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7645daba132e4b5d7b87025c881cbb67
https://doi.org/10.1039/d1cp04244k

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

Autor: Javier R. Goicoechea, Octavio Roncero

14 pags., 11 figs., 5 tabs.
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 sulfur atoms are very endoergic and h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18cefe509b0b04ef46ffe9bf2478968f
http://arxiv.org/abs/2206.10441

Gas phase Elemental abundances in Molecular cloudS (GEMS). IV. Observational results and statistical trends

Autor: R. Le Gal, Izaskun Jiménez-Serra, Nuria Marcelino, Jaime E. Pineda, G. B. Esplugues, S. P. Treviño-Morales, Carsten Kramer, Maryvonne Gerin, G. Muñoz-Caro, Javier R. Goicoechea, Silvia Spezzano, Santiago García-Burillo, M. Rodríguez-Baras, Rafael Bachiller, D. Navarro-Almaida, Stéphanie Cazaux, Barbara M. Giuliano, Asunción Fuente, Benoît Commerçon, Rachel Friesen, Belén Tercero, Pablo Riviere-Marichalar, Octavio Roncero, Rafael Martín-Doménech, Valerio Lattanzi, Evelyne Roueff, M. Tafalla, Alvaro Hacar, Jean-Christophe Loison, Derek Ward-Thompson, T. Alonso-Albi, Paola Caselli, Johanna Malinen, Valentine Wakelam, Jason M. Kirk, Jacob C. Laas

Publikováno v: Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2021, 648, pp.A120. ⟨10.1051/0004-6361/202040112⟩
Astronomy & Astrophysics, 648
Digital.CSIC. Repositorio Institucional del CSIC
instname

28 pags., 22 figs., 4 tabs.
Gas phase Elemental abundances in Molecular CloudS (GEMS) is an IRAM 30 m Large Program designed to provide estimates of the S, C, N, and O depletions and gas ionization degree, X(e−), in a selected set of star-form

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab95cd5b6165836da51490951d66aec4
https://hal.archives-ouvertes.fr/hal-03374983

Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H

Autor: Pablo Del, Mazo-Sevillano, Alfredo, Aguado, Octavio, Roncero

Publikováno v: The Journal of chemical physics. 154(9)

A new potential energy surface (PES) and dynamical study of the reactive process of H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::bf42ea46507d4398566e32db26061c58
https://pubmed.ncbi.nlm.nih.gov/33685156

Bottlenecks to interstellar sulfur chemistry: Sulfur-bearing hydrides in UV-illuminated gas and grains

Autor: Cinthya N. Herrera, S. Cuadrado, C. Duran, Denise Riquelme, Octavio Roncero, Edwige Chapillon, Emeric Bron, Jérôme Pety, Javier R. Goicoechea, Alfredo Aguado, Asunción Fuente

Publikováno v: Biblos-e Archivo. Repositorio Institucional de la UAM
instname
Digital.CSIC. Repositorio Institucional del CSIC
Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2021, 647, pp.A10. ⟨10.1051/0004-6361/202039756⟩

25 pags., 24 figs., 9 tabs.
Hydride molecules lie at the base of interstellar chemistry, but the synthesis of sulfuretted hydrides is poorly understood and their abundances often crudely constrained. Motivated by new observations of the Orion Ba

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4ac6d08ebe70cfb10a27c6247f5c972
http://arxiv.org/abs/2101.01012