物理化学学报Issue(6)：1054-1058,5.DOI:10.3866/PKU.WHXB201503261
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
Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling
摘要
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 wel with the latest experimental values and other groups' theoretical results, and wil be helpful in understanding the spectral characteristics of these two dimers.关键词
光谱常数/自旋轨道角动量耦合/二聚物/耦合簇方法Key words
Spectroscopic constant/Spin-orbit coupling/Dimer/Coupled-cluster theory分类
化学化工引用本文复制引用
涂喆研,王文亮..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[J].物理化学学报,2015,(6):1054-1058,5.基金项目
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).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 （BS1211）
