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Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
Yuzhi Song
Author NameAffiliationE-mail
Yuzhi Song Shandong Normal University yzsong@sdnu.edu.cn 
Abstract:
Potential energies of LiS(2Π), LiS-(1Σ ) and LiS (3Σ-) are calculated by using the multi-reference 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.
FundProject:
Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
yuzhi
摘要:
Potential energies of LiS(2Π), LiS-(1Σ ) and LiS (3Σ-) are calculated by using the multi-reference 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.
关键词:  analytical potential energy function  spectroscopic constants  vibrational energy levels.
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