Chin. Phys. Lett.  2015, Vol. 32 Issue (06): 063101    DOI: 10.1088/0256-307X/32/6/063101
ATOMIC AND MOLECULAR PHYSICS |
A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin–Orbit Coupling
TU Zhe-Yan1,2**, WANG Wen-Liang1
1Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062
2School of Science, Xi'an Polytechnic University, Xi'an 710048
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Abstract 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.
Received: 01 February 2015      Published: 30 June 2015
PACS:  31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)  
  31.15.vn (Electron correlation calculations for diatomic molecules)  
  31.15.bw (Coupled-cluster theory)  
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TU Zhe-Yan, WANG Wen-Liang 2015 Chin. Phys. Lett. 32 063101
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http://cpl.iphy.ac.cn/10.1088/0256-307X/32/6/063101       OR      http://cpl.iphy.ac.cn/Y2015/V32/I06/063101
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