| LiS分子和离子基态的精确理论研究 |
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| 引用本文： | 曹恩,刘爽,宋玉志. LiS分子和离子基态的精确理论研究[J]. 化学物理学报, 2017, 30(2): 128-134 |
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| 作者姓名： | 曹恩 刘爽 宋玉志 |
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| 作者单位： | 山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014 |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No.11304185), Taishan scholar project of Shandong Province, China Postdoctoral Science Foundation (No.2014M561957), and Post-doctoral Innovation Project of Shandong Province (No.201402013), Shandong Provincial Natural Science Foundation (No.ZR2014AM022). The authors gratefully acknowledge Dr. S. Li for useful discussion in this work |
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| 摘 要： | Potential energies of LiS(2Π), LiS-(1Σ+) and LiS+(3Σ-) are calculated by using the multireference configuration interaction method including Davidson correction and the augmented correlation-consistent basis sets aug-cc-PV(X+d)Z (X=T, Q). Such obtained potential energies are subsequently extrapolated to the complete basis set limit. Both the core-valence correction and the relativistic effect are also considered. The analytical potential energy functions are then obtained by fitting such accurate energies utilizing a least-squares fitting procedure. By using such analytical potential energy functions, we obtain the accurate spectroscopic parameters, complete set of vibrational levels and classical turning points. The present results are compared well with the experimental and other theoretical work.
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| 收稿时间： | 2016-11-17 |
| 修稿时间： | 2017-01-20 |
Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State |
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| En Cao,Shuang Liu and Yu-zhi Song. Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State[J]. Chinese Journal of Chemical Physics, 2017, 30(2): 128-134 |
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| Authors: | En Cao Shuang Liu Yu-zhi Song |
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| Affiliation: | School of Physics and Electronic, Shandong Normal University, Jinan 250014, China,School of Physics and Electronic, Shandong Normal University, Jinan 250014, China and School of Physics and Electronic, Shandong Normal University, Jinan 250014, China |
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| Abstract: | |
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| Keywords: | Analytical potential energy function Spectroscopic constants Vibrational energy levels |
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