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The P(4S) + NH(3Σ–) and N(4S) + PH(3Σ–)reactions as sources of interstellar phosphorus nitride

Published online by Cambridge University Press:  07 March 2023

Alexandre C. R. Gomes Open the ORCID record for Alexandre C. R. Gomes [Opens in a new window] ,
André C. Souza ,
Ahren W. Jasper  and
Breno R. L. Galvão
Alexandre C. R. Gomes
Affiliation:
Departamento de Química, Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil
André C. Souza
Affiliation:
Departamento de Química, Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil
Ahren W. Jasper
Affiliation:
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA
Breno R. L. Galvão*
Affiliation:
Departamento de Química, Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil
*
Corresponding author: Breno R. L. Galvão, Email: brenogalvao@gmail.com.
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Abstract

Phosphorus nitride (PN) is believed to be one of the major reservoirs of phosphorus in the interstellar medium (ISM). For this reason, understanding which reactions produce PN in space and predicting their rate coefficients is important for modelling the relative abundances of P-bearing species and clarifying the role of phosphorus in astrochemistry. In this work, we explore the potential energy surfaces of the $\textrm{P}(^4\textrm{S}) + \textrm{NH}(^3\Sigma^-)$ and $\textrm{N}(^4\textrm{S}) + \textrm{PH}(^3\Sigma^-)$ reactions and the formation of $\textrm{H}(^2\textrm{S}) + \textrm{PN}(^1\Sigma^+)$ through high accuracy ab initio calculations and the variable reaction coordinate transition state theory (VRC-TST). We found that both reactions proceed without an activation barrier and with similar rate coefficients that can be described by a modified Arrhenius equation ($k(T)=\alpha\!\left( T/300 \right)^{\beta} \exp\!{(\!-\!\gamma/T)})$ with $\alpha=0.93\times 10^{-10}\rm cm^3\,s^{-1}$, $\beta=-0.18$ and $\gamma=0.24\, \rm K$ for the $\textrm{P} + \textrm{NH} \longrightarrow \textrm{H} + \textrm{PN}$ reaction and $\alpha=0.88\times 10^{-10}\rm cm^3\,s^{-1}$, $\beta=-0.18$ and $\gamma=1.01\, \rm K$ for the $\textrm{N} + \textrm{PH} \longrightarrow \textrm{H} + \textrm{PN}$ one. Both reactions are expected to be relevant for modelling PN abundances even in the cold environments of the ISM. Given the abundance of hydrogen in space, we have also predicted rate coefficients for the destruction of PN via H + PN collisions.

Keywords

interstellar mediummolecular datamolecular reactionschemical kineticstheoretical data
Type
Research Article
Information
Publications of the Astronomical Society of Australia , Volume 40 , 2023 , e011
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Copyright
© The Author(s), 2023. Published by Cambridge University Press on behalf of the Astronomical Society of Australia

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