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
Authors | Desrousseaux, B., Quintas-Sánchez, E., Dawes, R., Marinakis, S. and Lique, F. |
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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. |
Journal | Journal of Chemical Physics |
Journal citation | 154 (Art. 034304) |
ISSN | 0021-9606 |
Year | 2021 |
Publisher | AIP Publishing |
Accepted author manuscript | License File Access Level Anyone |
Digital Object Identifier (DOI) | https://doi.org/10.1063/5.0039145 |
Publication dates | |
Online | 19 Jan 2021 |
Publication process dates | |
Accepted | 25 Dec 2020 |
Deposited | 13 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. |
https://repository.uel.ac.uk/item/88x63
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