English

Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogen

Chemical Physics 2024-12-31 v1 Astrophysics of Galaxies Instrumentation and Methods for Astrophysics

Abstract

Chloronium (H2_2Cl+^+) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and therefore a better estimation of its abundance in these environments. While the ro-vibrational spectroscopy of H2_2Cl+^+ is well known, the studies of its collisional excitation are rather limited and these are available for the interaction with helium atoms only. We provide a new 5-dimensional rigid-rotor potential energy surface for the interaction of H2_2Cl+^+ with H2_2, calculated from explicitly correlated coupled cluster ab initio theory, which was fitted then with a set of analytical functions, allowing to perform scattering calculations using accurate quantum theories. We analyze the collision-energy-dependence of the rotational state-to-state cross sections and the temperature dependence of the corresponding thermal rate coefficients, with a particular attention on the collisional propensity rules. When comparing our results for collisions with H2_2 with those obtained with He as a colliding partner, we found very significant differences with non-linear scaling trends, which proves again that He is not a suitable proxy for collisions between hydride molecules and molecular hydrogen, the most abundant gas particle in the interstellar medium.

Keywords

Cite

@article{arxiv.2412.20808,
  title  = {Rotational excitation cross sections for chloronium based on a new 5D interaction potential with molecular hydrogen},
  author = {Sándor Demes and Dariusz Kędziera and Alexandre Faure and François Lique},
  journal= {arXiv preprint arXiv:2412.20808},
  year   = {2024}
}

Comments

Accepted in Journal of Physical Chemistry A (December 12, 2024)