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LiS分子和离子基态的精确理论研究
曹恩,刘爽,宋玉志*
作者单位E-mail
曹恩 山东师范大学物理与电子科学学院, 济南 250014  
刘爽 山东师范大学物理与电子科学学院, 济南 250014  
宋玉志* 山东师范大学物理与电子科学学院, 济南 250014 yzsong@sdnu.edu.cn 
摘要:
关键词:  
DOI:10.1063/1674-0068/30/cjcp1611219
分类号:
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
Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State
En Cao,Shuang Liu,Yu-zhi Song*
Abstract:
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.
Key words:  Analytical potential energy function  Spectroscopic constants  Vibrational energy levels