Explicitly correlated three-dimensional potential-energy surface of the thiazyl-hydride–helium weakly bound system and implications for HSN detection

Y. Ajili, D. Ben Abdallah, M. Mogren Al-Mogren, F. Lique, J. S. Francisco, and M. Hochlaf
Phys. Rev. A 94, 012512 – Published 19 July 2016

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 74.4cm1. 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 1400cm1. 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 9 June 2016

DOI:https://doi.org/10.1103/PhysRevA.94.012512

©2016 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Y. Ajili

  • Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Boulevard Descartes, 77454 Marne-La-Vallée, France

D. Ben Abdallah

  • Department of General Studies, Riyadh Corporation of Technology, Technical and Vocational Training Corporation, P.O. Box 42826, Riyadh 11551, Kingdom of Saudi Arabia

M. Mogren Al-Mogren

  • Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

F. Lique

  • LOMC-UMR 6294, CNRS, Université du Havre, 25 Rue Philippe Lebon, Boîte Postale 540, 76058, Le Havre, France

J. S. Francisco

  • Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707, USA

M. Hochlaf*

  • Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-La-Vallée, France

  • *Corresponding author: hochlaf@univ-mlv.fr

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 94, Iss. 1 — July 2016

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×