New rotational rate coefficients computation of the linear NaC3N(X1Σ+) by collision with He(1S) and astrophysical implication

ABSTRACT For a better understanding of the physico-chemistry in the interstellar medium, collisional data are needed. In this work, we provide rate coefficients for the recently detected by Cabezas and collaborators in 2023 sodium cyanoacetylide molecule NaC₃N (X^1 ^+) induced by collisions with He. A new two-dimensional potential energy surface (2D-PES) is derived by adopting the high-level theory of the explicitly correlated coupled cluster with single, double, and perturbative triple excitations (CCSD (T) -F12) in conjunction with the aug-cc-pVTZ basis sets. Our 2D-PES presents two minima: the global one with a well depth of -86. 58 cm^-1 and the second well with a -47. 01 cm^-1 depth. This was expected by the Natural Bond Orbital analysis showing two electrophilic zones located on Na and N linked Carbon with respective atomic charges: +0. 96575 and +0. 28910. This PES was used to calculate inelastic cross-sections within the framework of the close-coupling theory for total energies 170 cm^-1 and J 22. Using the Maxwell–Boltzmann distribution of kinetic energies, these cross-sections were integrated to generate the collisional (de) -excitation rate coefficients for temperatures below 30 K. In order to estimate the impact of the computed collisional rates, a non-local thermodynamical equilibrium radiative transfer calculation was performed. The new collisional data can allow accurate NaC₃N abundance determination in the interstellar medium.