A new six-dimensional ab initio potential energy surface and rovibrational spectra for the Ne-H2S complex

被引：1

作者：

Pei, Xin ^{[1
]}

Peng, Yang ^{[1
]}

Zhu, Hua ^{[1
]}

机构：

[1] Sichuan Univ, Sch Chem, Chengdu 610064, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 763卷

基金：

中国国家自然科学基金;

关键词：

Ne-H2S; Potential energy surface; Rovibrational spectra; DER-WAALS COMPLEXES; ROTATIONAL SPECTRA; INTERNAL DYNAMICS; AR-H2S; SPECTROSCOPY; MICROWAVE; VIBRATION;

D O I：

10.1016/j.cplett.2020.138156

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report a new six-dimensional potential energy surface of Ne-H2S which includes the Q(1), Q(2) and Q(3) intramolecular coordinates for the nu(1) symmetric stretching, nu(2) bending and nu(3) antisymmetric stretching vibrations of H2S at the [CCSD(T)]-F12a level. Four averaged potentials with H2S at the ground and the nu(1), nu(2), nu(3) excited states were determined. Each potential shows a planar T-shaped global minimum. The rovibrational energy levels were computed employing the radial DVR/angular FBR method. The band origin shifts of Ne-H2S in the nu(1), nu(2) and nu(3) regions of H2S were predicted. The calculated transition frequencies agree well with the available observed data.

引用

页数：6

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