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Rotational (de)-excitation of cyclic and linear C3H2 by collision with He

Authors :
Olivier Dulieu
S. Spezzano
Kamel Hammami
M. Ben Khalifa
Laurent Wiesenfeld
Paola Caselli
F. Khadri
Emna Sahnoun
Laboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA)
Université de Tunis El Manar (UTM)-Faculté des Sciences Mathématiques, Physiques et Naturelles de Tunis (FST)
Université de Tunis El Manar (UTM)
Laboratoire Aimé Cotton (LAC)
Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)-École normale supérieure - Cachan (ENS Cachan)
Max Planck Institute for Extraterrestrial Physics (MPE)
Max-Planck-Gesellschaft
Max-Planck-Institut für Extraterrestrische Physik (MPE)
Source :
Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (3), pp.1443-1453. ⟨10.1039/C8CP06623J⟩
Publication Year :
2019
Publisher :
Royal Society of Chemistry (RSC), 2019.

Abstract

Among the closed-shell hydrocarbons, the carbenes c- and l-C3H2 are the lightest ones to display a permanent electric dipole moment and be detectable by rotational spectroscopy. The cyclic form, cyclopropenylidene, is ubiquitous in the InterStellar Matter (ISM) of the Milky Way and external galaxies. As such, it serves as a marker to help in characterizing the physical conditions of the ISM. The linear form, propadienylidene, is less abundant. In order to get access to their absolute and relative abundances, it is essential to understand their collisional excitation/quenching schemes. We compute here a precise ab initio potential energy surface for the interaction of c- and l-C3H2 with helium, by means of a CCSD(T)-F12a formalism and a fit onto relevant spherical harmonics functions. We conduct quantum dynamical scattering in order to get precise cross sections using a coupled-channel approach for solving the nuclear motion. We average sections to have rates for rotational quenching from 5 to 150 K. We show that these new rates are vastly different, up to more than an order of magnitude, from the older rates presented in the literature, computed with angular momentum algebra only. We expect large differences in the astrophysical analyses of C3H2, including the chemical history of those ubiquitous carbenes.

Details

ISSN :
14639084 and 14639076
Volume :
21
Database :
OpenAIRE
Journal :
Physical Chemistry Chemical Physics
Accession number :
edsair.doi.dedup.....8b03216678227215efad93d2252985e6
Full Text :
https://doi.org/10.1039/c8cp06623j