物理化学学报 >> 2015, Vol. 31 >> Issue (6): 1054-1058.doi: 10.3866/PKU.WHXB201503261

理论与计算化学 上一篇    下一篇

含自旋轨道角动量耦合的耦合簇理论研究Zn2和Cd2二聚物的结构和光谱常数

涂喆研1,2, 王文亮1   

  1. 1 陕西师范大学化学化工学院, 陕西省大分子科学重点实验室, 西安710062;
    2 西安工程大学理学院, 西安710048
  • 收稿日期:2014-11-14 修回日期:2015-03-24 发布日期:2015-06-05
  • 通讯作者: 涂喆研 E-mail:tuzheyan@126.com
  • 基金资助:

    西安工程大学博士科研启动基金(BS1211)和陕西省教育厅专项科研计划项目(2013JK0679)资助

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).

摘要:

在二分量相对论有效势和与之匹配的基组aug-cc-pvnz-pp (n=Q, 5)的基础上, 结合电子相关能的完备基组外推和四阶多项式拟合, 我们用含自旋轨道角动量耦合的耦合簇方法研究了Zn2和Cd2的结构和光谱常数. 尽管Zn2和Cd2的自旋轨道角动量耦合效应不及Hg2的明显, 但还是把自旋轨道角动量耦合放在耦合簇迭代计算中, 以获得更加合理的理论结果. 通过比较, 理论结果与最新发表的实验结果或其他课题组的理论结果吻合得较好, 因此我们的理论计算将有助于丰富对Zn2和Cd2光谱性质的认识.

关键词: 光谱常数, 自旋轨道角动量耦合, 二聚物, 耦合簇方法

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