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Article
Collisional Excitation of Interstellar PN by H₂: New Interaction Potential and Scattering Calculations
Journal of Chemical Physics
  • Benjamin Desrousseaux
  • Ernesto Quintas-Sánchez, Missouri University of Science and Technology
  • Richard Dawes, Missouri University of Science and Technology
  • Sarantos Marinakis
  • François Lique
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.

Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Comments

U.S. Department of Energy, Grant DESC0019740

Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2021 American Institute of Physics (AIP) Publishing, All rights reserved.
Publication Date
1-19-2021
Publication Date
19 Jan 2021
Disciplines
Citation Information
Benjamin Desrousseaux, Ernesto Quintas-Sánchez, Richard Dawes, Sarantos Marinakis, et al.. "Collisional Excitation of Interstellar PN by H₂: New Interaction Potential and Scattering Calculations" Journal of Chemical Physics Vol. 154 Iss. 3 (2021) ISSN: 0021-9606; 1089-7690
Available at: http://works.bepress.com/richard_dawes/137/