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Updated: May 10, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Spin-orbit quenching of the C+(2P) ion by collisions with para- and ortho-H2
François Lique1, Ghofran Werfelli, Philippe Halvick
1LOMC - UMR 6294, CNRS-Université du Havre, 25, Rue Philippe Lebon, BP 540, 76058 Le Havre, France. francois.lique@univ-lehavre.fr
Abstract:
Spin-orbit (de-)excitation of C(+)((2)P) by collisions with H2, a key process for astrochemistry, is investigated. Quantum-mechanical calculations of collisions between C(+) ions and para- and ortho-H2 have been performed in order to determine the cross section for the C(+) (2)P3∕2 → (2)P1∕2 fine-structure transition at low and intermediate energies. The calculation are based on new ab initio potential energy surfaces obtained using the multireference configuration interaction method. Corresponding rate coefficients were obtained for temperatures ranging from 5 to 500 K. These rate coefficients are compared to previous estimations, and their impact is assessed through radiative transfer computation. They are found to increase the flux of the (2)P3∕2 → (2)P1∕2 line at 158 μm by up to 30% for typical diffuse interstellar cloud conditions.
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