Citation: TU Zhe-Yan, WANG Wen-Liang. Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1054-1058. doi: 10.3866/PKU.WHXB201503261 shu

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling

TU Zhe-Yan ^1,2, ,
WANG Wen-Liang ¹

1.
1 Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, P. R. China;
2 School of Science, Xi'an Polytechnic University, Xi'an 710048, P. R. China

Received Date: 14 November 2014
Available Online: 26 March 2015
Fund Project: 西安工程大学博士科研启动基金(BS1211) (BS1211)陕西省教育厅专项科研计划项目(2013JK0679)资助 (2013JK0679)

The structures and spectroscopic constants of Zn₂ and Cd₂ were studied using the coupled-cluster theory with spin-orbit coupling based on the two-component relativistic effective core potential and matched basis sets aug-cc-pvnz-pp (n=Q, 5), combining complete basis set extrapolation of the electronic correlation energy and fourth-order polynomial fitting technique. Spin-orbit coupling was included in the post-Hartree-Fock procedure, i.e., in the coupled-cluster iteration, to obtain more reasonable results, although the spin-orbit coupling effect observed in Zn₂ and Cd₂ is not visible as it is in Hg₂. Our theoretical results agree well with the latest experimental values and other groups' theoretical results, and will be helpful in understanding the spectral characteristics of these two dimers.
- Spectroscopic constant,
- Spin-orbit coupling,
- Dimer,
- Coupled-cluster theory
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Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling

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通讯作者: 陈斌, bchen63@163.com

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling