Abstract
Among all the molecular species found in the interstellar medium, molecules with threefold symmetry axes play a special role, as their rotational spectroscopy allows them to act as practical gas thermometers. Methyl-cyanide (CH 3 CN) is the second most abundant of those (after ammonia). We compute in this paper the collisional dynamics of methyl-cyanide in collision with helium, for both the A-and the E-symmetries of CH 3 CN. The potential energy surface is determined using the CCSD(T)-F12b formalism and fit with convenient analytic functions. We compute the rotationally inelastic cross sections for all levels up to 510 cm -1 of collision energy, employing at low energy exact Coupled Channels methods, and at higher energies, approximate Coupled States methods. For temperatures from 7 K up to 300 K, rates of quenching are computed and most are found to differ from those reported earlier (up to a factor of a thousand), calling for a possible reexamination of the temperatures assigned to low density gasses.
| Original language | American English |
|---|---|
| Pages (from-to) | 17494-17502 |
| Number of pages | 9 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 22 |
| Issue number | 31 |
| DOIs | |
| State | Published - Jul 23 2020 |
Disciplines
- Chemistry
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