Ab Initio Calculations For Astrochemistry
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be reproduced by laboratories.
While the role of computational spectroscopy in assisting new observations in space is described, the core of the chapter is the investigation of the collisional radiative transfer and the bimolecular reactive processes occurring in the gas-phase conditions of the interstellar medium, using as a guide the contributions presented by the authors at the “Second Italian National Congress on Proto(-planetary) Astrochemistry”, held in Trieste in September 2023.
In particular, the need for accurate datasets of collisional coefficients to model molecular abundances will be discussed. Then, the role of quantum chemistry in the investigation of interstellar-relevant potential energy surfaces will be described, focusing on accurate thermodynamic quantities for the estimate of rate coefficients.
Francesca Tonolo, Silvia Alessandrini
Comments: 8 pages, 1 figure — Chapter II of the National Congress of (proto-)Planetary Astrochemistry (CNAP II) Proceedings – Accepted for publication on MemSAIt, in print
Subjects: Astrophysics of Galaxies (astro-ph.GA)
Cite as: arXiv:2409.07211 [astro-ph.GA] (or arXiv:2409.07211v1 [astro-ph.GA] for this version)
https://doi.org/10.48550/arXiv.2409.07211
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Submission history
From: Francesca Tonolo
[v1] Wed, 11 Sep 2024 12:03:28 UTC (3,345 KB)
https://arxiv.org/abs/2409.07211
Astrobiology, Astrochemistry,
