A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are st...

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Published in:中国物理快报：英文版 2015-06 (6), p.36-39
Main Author: 涂喆研 王文亮
Format: Article
Language:English
Subjects:
Hartree-Fock
光谱常数
汞
簇
精度计算
自旋-轨道耦合
自旋轨道耦合
键长
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description Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.
doi_str_mv 10.1088/0256-307X/32/6/063101
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Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. 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subjects Hartree-Fock
光谱常数
汞
簇
精度计算
自旋-轨道耦合
自旋轨道耦合
键长
title A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling
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