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Collisional Excitation of HCN by CO to Refine the Modeling of Cometary Comae

Tonolo, Francesca [Univ. of Rennes (France)] (ORCID:0000000295557834)·Quintas-Sánchez, Ernesto [Missouri Univ. of Science and Technology, Rolla, MO (United States)] (ORCID:0000000243788745)·Batista-Planas, Adrian [Missouri Univ. of Science and Technology, Rolla, MO (United States)]·Dawes, Richard [Missouri Univ. of Science and Technology, Rolla, MO (United States)] (ORCID:0000000224934671)·Lique, François [Univ. of Rennes (France)] (ORCID:0000000206642536)
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Abstract

Here, we present the first dataset of collisional (de)-excitation rate coefficients of HCN induced by CO, one of the main perturbing gases in cometary atmospheres. The dataset spans the temperature range of 5–50 K. It includes both state-to-state rate coefficients involving the lowest ten and nine rotational levels of HCN and CO, respectively, and the so-called “thermalized” rate coefficients over the rotational population of CO at each kinetic temperature. The derivation of these coefficients exploited the good performance of the statistical adiabatic channel model (SACM) on top of an accurate interaction potential computed at the CCSD(T)-F12b/CBS level of theory. The reliability of the SACM approach was validated by comparison with full quantum calculations restricted at the lowest total angular momentum of the system. These results provide essential input to accurately model the distribution among the rotational energy levels and the abundance of HCN in cometary atmospheres, accounting for deviations from local thermodynamic equilibrium that typically occurs in such environments.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY74 ATOMIC AND MOLECULAR PHYSICSPESchemical calculationscold collisionsenergy levelsenergy transferinorganic carbon compoundsscatteringtheoretical calculationsthermodynamic properties

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Tonolo, Francesca [Univ. of Rennes (France)] (ORCID:0000000295557834), Quintas-Sánchez, Ernesto [Missouri Univ. of Science and Technology, Rolla, MO (United States)] (ORCID:0000000243788745), Batista-Planas, Adrian [Missouri Univ. of Science and Technology, Rolla, MO (United States)], Dawes, Richard [Missouri Univ. of Science and Technology, Rolla, MO (United States)] (ORCID:0000000224934671), Lique, François [Univ. of Rennes (France)] (ORCID:0000000206642536). 2025-09-09. Collisional Excitation of HCN by CO to Refine the Modeling of Cometary Comae. https://doi.org/10.1021/acs.jpca.5c05448

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