Rotational excitation of CO2 induced by He: New potential energy surface and scattering calculations
| Autor: | Amélie Godard Palluet, François LIQUE, Franck THIBAULT |
|---|---|
| Přispěvatelé: | Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Ondes et Milieux Complexes (LOMC), Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS), We acknowledge financial support from the European Research Council (Consolidator Grant COLLEXISM, Grant Agreement No. 811363) and the Programme National 'Physique et Chimie du Milieu Interstellaire' (PCMI) of CNRS/INSU with INC/INP co-funded by CEA and CNES. This work was supported by Rennes Metropole. |
| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
[PHYS]Physics [physics]
Complete basis sets Rate coefficients General Physics and Astronomy Potential-energy surfaces Astrophysics Rotational excitation Scattering calculations Van der Waals forces Potential energy Carbon dioxide Potential energy surfaces Coupled clusters methods Collisional Numerical methods Atomic and molecular collisions Physical and Theoretical Chemistry Quantum dynamics Molecular physics Quantum chemistry Van der Waals complex Neutral species Collisional system |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, 2022, 156 (10), pp.104303. ⟨10.1063/5.0085094⟩ |
| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/5.0085094⟩ |
| Popis: | The CO2 molecule is of great interest for astrophysical studies since it can be found in a large variety of astrophysical media where it interacts with the dominant neutral species, such as He, H2, or H2O. The CO2–He collisional system was intensively studied over the last two decades. However, collisional data appear to be very sensitive to the potential energy surface (PES) quality. Thus, we provide, in this study, a new PES of the CO2–He van der Waals complex calculated with the coupled-cluster method and a complete basis set extrapolation in order to provide rotational rate coefficients that are as accurate as possible. The PES accuracy was tested through the calculations of bound state transition frequencies and pressure broadening coefficients that were compared to experimental data. An excellent agreement was globally found. Then, revised collisional data were provided for the 10–300 K temperature range. Rate coefficients were compared to previously computed ones and are found to be up to 50% greater than previously provided ones. These differences can induce non-negligible consequences for the modeling of CO2 abundance in astrophysical media. |
| Databáze: | OpenAIRE |
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