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  • Gal, R. LeUniversity of Virginia,Harvard-Smithsonian Center for Astrophysics (author)

The ortho-to-para ratio of H2Cl+: Quasi-classical trajectory calculations and new simulations in light of new observations

  • Article/chapterEnglish2017

Publisher, publication year, extent ...

  • 2017-12-12
  • EDP Sciences,2017

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  • LIBRIS-ID:oai:research.chalmers.se:0cb8b7bb-3779-4d6c-8368-6fd9d7595c83
  • https://doi.org/10.1051/0004-6361/201731566DOI
  • https://research.chalmers.se/publication/253832URI

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  • Language:English
  • Summary in:English

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  • Subject category:art swepub-publicationtype
  • Subject category:ref swepub-contenttype

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  • Multi-hydrogenated species with proper symmetry properties can present different spin configurations, and thus exist under different spin symmetry forms, labeled as para and ortho for two-hydrogen molecules. We investigated here the ortho-to-para ratio (OPR) of H2Cl+ in the light of new observations performed in the z = 0.89 absorber toward the lensed quasar PKS 1830−211 with the Atacama Large Millimeter/submillimeter Array (ALMA). Two independent lines of sight were observed, to the southwest (SW) and northeast (NE) images of the quasar, with OPR values found to be 3.15 ± 0.13 and 3.1 ± 0.5 in each region, respectively, in agreement with a spin statistical weight of 3:1. An OPR of 3:1 for a molecule containing two identical hydrogen nuclei can refer to either a statistical result or a high-temperature limit depending on the reaction mechanism leading to its formation. It is thus crucial to identify rigorously how OPRs are produced in order to constrain the information that these probes can provide. To understand the production of the H2Cl+ OPR, we undertook a careful theoretical study of the reaction mechanisms involved with the aid of quasi-classical trajectory calculations on a new global potential energy surface fit to a large number of high-level ab initio data. Our study shows that the major formation reaction for H2Cl+ produces this ion via a hydrogen abstraction rather than a scrambling mechanism. Such a mechanism leads to a 3:1 OPR, which is not changed by destruction and possible thermalization reactions for H2Cl+ and is thus likely to be the cause of observed 3:1 OPR ratios, contrary to the normal assumption of scrambling.

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  • Xie, C.University of New Mexico (author)
  • Herbst, EUniversity of Virginia (author)
  • Talbi, D.Laboratoire Univers et Particules de Montpellier (author)
  • Guo, H.University of New Mexico (author)
  • Muller, Sebastien,1976Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)mullers (author)
  • University of VirginiaHarvard-Smithsonian Center for Astrophysics (creator_code:org_t)

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  • In:Astronomy and Astrophysics: EDP Sciences608, s. A96-0004-63611432-0746

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Gal, R. Le
Xie, C.
Herbst, E
Talbi, D.
Guo, H.
Muller, Sebastie ...
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