Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (6): 1054-1058.doi: 10.3866/PKU.WHXB201503261

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

TU Zhe-Yan1,2, WANG Wen-Liang1   

  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:2014-11-14 Revised:2015-03-24 Published:2015-06-05
  • Contact: TU Zhe-Yan E-mail:tuzheyan@126.com
  • Supported by:

    The project was supported by the Start-up Funds of Xi'an Polytechnic University, China (BS1211) and Scientific Research Program Funded by Shaanxi Provincial Education Department, China (2013JK0679).

Abstract:

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.

Key words: Spectroscopic constant, Spin-orbit coupling, Dimer, Coupled-cluster theory

MSC2000: 

  • O641