Abstract
The intermonomer three-dimensional potential-energy surface (3D PES) of the thiazyl-hydride–helium (HSN-He) weakly bound molecular system is generated using the explicitly correlated coupled-cluster method with single, double, and perturbative triple excitations. The 3D PES is mapped in Jacobi coordinates. This potential-energy surface shows a unique potential well at planar configurations. The depth of this potential is . This 3D PES is incorporated into a close-coupling and coupled-states quantum dynamical treatment of nuclear motions to deduce the rotational (de-)excitation of HSN by He for energies up to . After averaging over a Maxwell-Boltzmann distribution, the collisional rate coefficients are derived for temperatures ranging from 5 to 200 K. These data are essential for the identification of HSN molecules in astrophysical media. A comparison between thionitrosyl-hydride—He and HSN-He is performed.
- Received 9 June 2016
DOI:https://doi.org/10.1103/PhysRevA.94.012512
©2016 American Physical Society