| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 031001 (in Chinese) |
| Theoretical investigation of the ground state properties of Group ⅡB metal dihydride molecules |
| Hits 265 Download times 166 Received:July 18, 2023 Revised:August 22, 2023 |
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| DOI
10.19855/j.1000-0364.2025.031001 |
| Key Words
Metal dihydride, Density functional theory, Coupled-cluster theory, Scalar relativity, Spin-orbit coupling |
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| Abstract
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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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