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

Desrousseaux, Benjamin; Quintas-Sánchez, Ernesto; Dawes, Richard; Marinakis, Sarantos; Lique, François

doi:10.1063/5.0039145

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

Journal Article · Tue Jan 19 00:00:00 EST 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0039145· OSTI ID:1853373

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Université du Havre, Le Havre (France)
Missouri University of Science and Technology, Rolla, MO (United States)
University of East London (United Kingdom); University of Patras (Greece)

Here, 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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Centre National d'Etudes Spatiales (CNES); Commissariat a l'Engergie Atomique (CEA)

Grant/Contract Number:: SC0019740

OSTI ID:: 1853373

Alternate ID(s):: OSTI ID: 1970604

Journal Information:: Journal of Chemical Physics, Vol. 154, Issue 3; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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

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References (39)

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