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Rotational (de)-excitation of cyclic and linear C3H2 by collision with He
- 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.
- Subjects :
- Cyclopropenylidene
Angular momentum
General Physics and Astronomy
02 engineering and technology
010402 general chemistry
01 natural sciences
7. Clean energy
chemistry.chemical_compound
Physical and Theoretical Chemistry
Collisional excitation
ComputingMilieux_MISCELLANEOUS
Astrophysics::Galaxy Astrophysics
Physics
[SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph]
Spherical harmonics
021001 nanoscience & nanotechnology
0104 chemical sciences
3. Good health
Computational physics
Electric dipole moment
chemistry
[SDU]Sciences of the Universe [physics]
Potential energy surface
[SDU.ASTR.GA]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Galactic Astrophysics [astro-ph.GA]
Rotational spectroscopy
0210 nano-technology
Excitation
Subjects
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