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

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• 作者：Xin-Yan Liu ; Chuan-Lu Yang ; ^{yangchuanlu@263.net} ; Mei-Shan Wang ; Xiao-Guang Ma ; Wen-Wang Liu
• 关键词：Multi-reference interaction configuration ; Potential energy curve ; Spectroscopic parameters ; Ro-vibrational spectra
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 出版时间：1 January, 2012
• 年：2012
• 卷：979
• 期：Complete
• 页码：44-48
• 全文大小：239 K

文摘

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 ro-vibrational or pure rotational transitions of the ground state (X³¦²^{?/sup>) are in good agreement with the experimental data available at present. The possible vibrational and rotational levels of two 3¦° states are predicted.}