The analytical potential energy functions, spectroscopic parameters and ro-vibrational spectra of SH+ molecule

被引：7
作者：
Liu, Xin-Yan [1 ]
Yang, Chuan-Lu [1 ]
Wang, Mei-Shan [1 ]
Ma, Xiao-Guang [1 ]
Liu, Wen-Wang [1 ]
机构：
[1] Ludwig Univ, Sch Phys, Yantai 264025, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 979卷
基金：
美国国家科学基金会;
关键词：
Multi-reference interaction configuration; Potential energy curve; Spectroscopic parameters; Ro-vibrational spectra; GAUSSIAN-BASIS SETS; AB-INITIO; CONFIGURATION-INTERACTION; ROTATIONAL SPECTRUM; ELECTRONIC STATES; PREDISSOCIATION; X-3-SIGMA(-); TRANSITION;
D O I：
10.1016/j.comptc.2011.10.013
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：
The analytical potential energy functions of the ground and two low-lying excited states of SH+ have been obtained using the Murrell-Sorbie function and ab initio potential energy curves. The spectroscopic parameters and ro-vibrational and pure rotational transitions are determined for the states. All the spectroscopic parameters for the ground and two low-lying excited states of SH+ and SD+ are in excellent agreement with the experimental data and better than the theoretical results in the literature. The present results for to-vibrational or pure rotational transitions of the ground state (X-3 Sigma(-)) are in good agreement with the experimental data available at present. The possible vibrational and rotational levels of two (3)Pi states are predicted. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：44 / 48
页数：5
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