Trabelsi, T, Plane, JMC orcid.org/0000-0003-3648-6893 and Francisco, JS (2021) Astrochemical Significance of the P + SO Reaction: Spectroscopic Characterization of SPO, PSO and SOP isomers. Astrophysical Journal, 909 (2). 122. ISSN 0004-637X
Abstract
The doublet and quartet potential energy surfaces for the P + SO → PO + S reaction are explored using the highly accurate explicit correlation multireference configuration interaction method, and the reaction is found to be thermodynamically favorable, with an exothermicity value of 70.5 kJ mol−1. The electronic structure, spectra, and bond dissociation energies of the intermediates involved in the reaction, such as SPO, PSO, and SOP, are calculated using high-level quantum chemistry methods. An explanation of the nondetection of the diatomic SP is proposed. At pressures relevant to astrochemistry, the reaction is overwhelmingly bimolecular, with a predicted rate coefficient of 2.1 × 10−10 (T/300)−0.23 cm3 molecule−1 s−1. The results from this study are expected to aid in the spectroscopic detection of these new species in the laboratory and the interstellar medium.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021. The American Astronomical Society. All rights reserved. This is an author-created, un-copyedited version of an article published in Astrophysical Journal. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.3847/1538-4357/abdd3c |
Keywords: | Comets; Interstellar objects; Interstellar molecules; Interstellar medium |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 20 Jan 2021 16:17 |
Last Modified: | 10 Mar 2022 01:38 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.3847/1538-4357/abdd3c |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:170178 |