Collisional excitation of interstellar PN by H2: New interaction potential and scattering calculations
- 19 January 2021
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 154 (3), 034304
- https://doi.org/10.1063/5.0039145
Abstract
Rotational excitation of interstellar PN molecules induced by collisions with H2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 Å. The corresponding well-depth is 224.3 cm−1. The dissociation energies were found to be 40.19 cm−1 and 75.05 cm−1 for complexes of PN with ortho-H2 and para-H2, respectively. Integral cross sections for rotational excitation in PN–H2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.Funding Information
- U.S. Department of Energy (DE- SC0019740)
- Institut Universitaire de France
- COST action (CM1401)
This publication has 40 references indexed in Scilit:
- 2018 Census of Interstellar, Circumstellar, Extragalactic, Protoplanetary Disk, and Exoplanetary MoleculesThe Astrophysical Journal Supplement Series, 2018
- On the origin of phosphorus nitride in star-forming regionsMonthly Notices of the Royal Astronomical Society: Letters, 2018
- The Chemical Composition of the SunAnnual Review of Astronomy and Astrophysics, 2009
- Synthesis of activated pyrimidine ribonucleotides in prebiotically plausible conditionsNature, 2009
- Constraining Phosphorus Chemistry in Carbon‐ and Oxygen‐Rich Circumstellar Envelopes: Observations of PN, HCP, and CPThe Astrophysical Journal, 2008
- Aqueous Corrosion of Phosphide Minerals from Iron Meteorites: A Highly Reactive Source of Prebiotic Phosphorus on the Surface of the Early EarthAstrobiology, 2005
- A Line Survey of Orion KL from 325 to 360 GHzThe Astrophysical Journal Supplement Series, 1997
- Phosphorus in the dense interstellar mediumThe Astrophysical Journal, 1990
- Detection of interstellar PN - The first phosphorus-bearing species observed in molecular cloudsThe Astrophysical Journal, 1987
- Detection of interstellar PN - The first identified phosphorus compound in the interstellar mediumThe Astrophysical Journal, 1987