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

被引：10
作者：
Ajili, Y. [1 ]
Ben Abdallah, D. [2 ]
Al-Mogren, M. Mogren [3 ]
Lique, F. [4 ]
Francisco, J. S. [5 ,6 ]
Hochlaf, M. [7 ]
机构：
[1] Univ Paris Est, Lab Modelisat & Simulat Multi Echelle, MSME UMR CNRS 8208, 5 Blvd Descartes, F-77454 Marne La Vallee, France
[2] Riyadh Corp Technology Tech & Vocational Training, Dept Gen Studies, POB 42826, Riyadh 11551, Saudi Arabia
[3] King Saud Univ, Fac Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia
[4] Univ Havre, CNRS, LOMC UMR 6294, 25 Rue Philippe Lebon,Boite Postale 540, F-76058 Le Havre, France
[5] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
[6] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47907 USA
[7] Univ Paris Est, MSME UMR CNRS 8208, Lab Modelisat & Simulat Multi Echelle, 5 Bd Descartes, F-77454 Marne La Vallee, France
来源：
PHYSICAL REVIEW A | 2016年 / 94卷 / 01期
关键词：
ROTATIONAL-EXCITATION; INTERSTELLAR-MEDIUM; BASIS-SETS; HE; SCATTERING; COLLISIONS; DATABASE; HCN;
D O I：
10.1103/PhysRevA.94.012512
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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 74.4 cm(-1). 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 1400 cm(-1). 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.
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页数：8
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