2019MNRAS.489.4322G

Cyanides/isocyanides are the most common metal-containing molecules in interstellar medium. In this work, quantum scattering calculations were carried out to determine the rotational (de-)excitation cross-sections of the most stable form of the sodium cyanide molecule, t-NaCN, in collision with the helium atom. Rate coefficients for the first 43 rotational levels (up to j_KaK_c = 6_3,3) of NaCN were determined for kinetic temperatures ranging from 1 to 30 K. Prior to that, we constructed a new three-dimensional potential energy surface (3D-PES) for the t-NaCN-He interacting system. These electronic structure computations are done at the CCSD(T)-F12/aug-cc-pVTZ level of theory. Computations show the dominance of Δj = ΔK_c = -1 transitions, which is related to the dissymmetric shape of the t-NaCN-He 3D-PES. The NaCN-He rate coefficients are of the same order of magnitude (∼10^–11 cm³.s^–1) as those of other metal CN-containing molecules such as MgCN and AlCN in collision with He. This work is a contribution for understanding and modelling the abundances and chemistry of nitriles in astrophysical media.