| 引用本文格式: Zhang Zhi-Peng,Yang Pei-Long,Tu Zhe-Yan,Li Ren-Zhong. Theoretical investigation of the ground state properties of Group ⅡB metal dihydride molecules [J]. J. At. Mol. Phys., 2025, 42: 031001 (in Chinese) [张志鹏,杨培龙,涂喆研,李仁忠. ⅡB族金属二氢化物分子基态性质的理论研究 [J]. 原子与分子物理学报, 2025, 42(3): 031001] |
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| ⅡB族金属二氢化物分子基态性质的理论研究 |
| Theoretical investigation of the ground state properties of Group ⅡB metal dihydride molecules |
| 摘要点击 226 全文点击 72 投稿时间：2023-07-18 修订日期：2023-08-22 |
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| DOI编号
10.19855/j.1000-0364.2025.031001 |
| 中文关键词
金属二氢化物 密度泛函理论 耦合簇理论 标量相对论 自旋轨道耦合 |
| 英文关键词
Metal dihydride, Density functional theory, Coupled-cluster theory, Scalar relativity, Spin-orbit coupling |
| 基金项目
国家自然科学基金,省市自然科学基金 |
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| 中文摘要
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| 基于小核能量一致性相对论赝势，采用密度泛函理论和耦合簇理论，分别在标量和二分量水平上计算研究了MH2（M=Zn，Cd，Hg，Cn）分子的平衡键长和振动频率. 计算结果显示，HgH2和CnH2的自旋轨道耦合效应较为明显. 采用的8种泛函总体较好地评估了自旋轨道耦合效应. 耦合簇理论计算的ZnH2、CdH2、HgH2的键长和Σu振动频率与实验值偏差略大，这可能是由于其多参考态特性较明显. 二分量PBE泛函计算的键长和Σu振动频率与实验值最接近. 目前最重的CnH2相关研究未见报道，研究给出了其键长和振动频率的理论值. |
| 英文摘要
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| Based on the small-core energy-consistent relativistic pseudopotentials, the relativistic density functional theory and coupled-cluster theory (including scalar and two component) were used to calculate the bond lengths and vibrational frequencies of MH2 (M=Zn, Cd, Hg, Cn) molecules. The computational results indicate that the spin-orbit coupling effects are more pronounced in HgH2 and CnH2 molecules. The spin-orbit coupling effects are basically well assessed by the adopted eight functionals. The coupled-cluster calculations for the bond lengths and the Σu vibrational frequencies of ZnH2, CdH2, and HgH2 showed slightly larger deviations in comparison with the experimental values, which could be attributed to the multireference character of these molecules. The bond lengths and Σu vibrational frequencies computed by the two component PBE functional are closest to the experimental values. For the heaviest CnH2, there is no experimental or theoretical report available to date. Therefore, this work provides the theoretical values for the bond length and vibrational frequencies of CnH2. |
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