Collisional excitation of interstellar PN by H₂: new interaction potential and scattering calculations

Article


Desrousseaux, B., Quintas-Sánchez, E., Dawes, R., Marinakis, S. and Lique, F. 2021. Collisional excitation of interstellar PN by H₂: new interaction potential and scattering calculations. Journal of Chemical Physics. 154 (Art. 034304). https://doi.org/10.1063/5.0039145
AuthorsDesrousseaux, B., Quintas-Sánchez, E., Dawes, R., Marinakis, S. and Lique, F.
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 the 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.

JournalJournal of Chemical Physics
Journal citation154 (Art. 034304)
ISSN0021-9606
Year2021
PublisherAmerican Institute of Physics
Accepted author manuscript
License
File Access Level
Anyone
Digital Object Identifier (DOI)https://doi.org/10.1063/5.0039145
Publication dates
Online19 Jan 2021
Publication process dates
Accepted25 Dec 2020
Deposited13 Jan 2021
Copyright holder© 2021 The Authors
Additional information

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Desrousseaux, B., Quintas-Sánchez, E., Dawes, R., Marinakis, S. and Lique, F. 2021. Collisional excitation of interstellar PN by H₂: new interaction potential and scattering calculations. Journal of Chemical Physics. 154 (Art. 034304) and may be found at https://doi.org/10.1063/5.0039145.

Permalink -

https://repository.uel.ac.uk/item/88x63

Download files

Accepted author manuscript
Marinakis21.pdf
License: All rights reserved
File access level: Anyone

  • 10
    total views
  • 17
    total downloads
  • 0
    views this month
  • 0
    downloads this month

Export as

Related outputs

Experimental and modelling evidence for structural crossover in supercritical CO₂
Cockrell, C. J., Dicks, O., Wang, L., Trachenko, K., Soper, A. K., Brazhkin, V. V. and Marinakis, S. 2020. Experimental and modelling evidence for structural crossover in supercritical CO₂. Physical Review E. 101 (Art. 052109). https://doi.org/10.1103/PhysRevE.101.052109
ALMA and ROSINA detections of phosphorus-bearing molecules: the interstellar thread between star-forming regions and comets
Rivilla, V. M., Drozdovskaya, M. N., Altwegg, K., Caselli, P., Beltrán, M. T., Fontani, F., van der Tak, F. F. S., Cesaroni, R., Vasyunin, A., Rubin, M., Lique, F., Marinakis, S., Testi, L. and the ROSINA team 2020. ALMA and ROSINA detections of phosphorus-bearing molecules: the interstellar thread between star-forming regions and comets. Monthly Notices of the Royal Astronomical Society. 492 (1), p. 1180–1198. https://doi.org/10.1093/mnras/stz3336
Hyperfine excitation of CH and OH radicals by He
Marinakis, S., Kalugina, Y., Klos, J. and Lique, F. 2019. Hyperfine excitation of CH and OH radicals by He. Astronomy and Astrophysics. 629 (Art. 130). https://doi.org/10.1051/0004-6361/201936170
Erratum to: The hyperfine excitation of OH radicals by He
Marinakis, S., Kalugina, Y. and Lique, F. 2019. Erratum to: The hyperfine excitation of OH radicals by He. The European Physical Journal D. 73 (Art. 97). https://doi.org/10.1140/epjd/e2016-70068-x
A study of Ar-N₂ supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations
Soper, A. K., Skarmoutsos, I., Kłos, J., Samios, J. and Marinakis, S. 2019. A study of Ar-N₂ supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations. Journal of Molecular Liquids. 290 (Art. 111168). https://doi.org/10.1016/j.molliq.2019.111168