理论研究IIB族金属二氢化物分子的基态性质  

Theoretical investigation of the ground state properties of Group IIB metal dihydride molecules

作　　者：张志鹏 杨培龙 涂喆研[1] 李仁忠 ZHANG Zhi-Peng;YANG Pei-Long;TU Zhe-Yan;LI Ren-Zhong(School of Science,Xi’an Polytechnic University,Xi’an 710048,China;School of Environmental and Chemical Engineering,Xi’an Polytechnic University,Xi’an 710048,China)

机构地区：[1]西安工程大学理学院,西安710048 [2]西安工程大学环境与化学工程学院,西安710048

出　　处：《原子与分子物理学报》2025年第3期1-7,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21503153);陕西省自然科学基金(2023-JC-YB-086)。

摘　　要：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MH_(2)(M=Zn,Cd,Hg,Cn)分子的平衡键长和振动频率.计算结果显示,HgH_(2)和CnH_(2)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ZnH_(2)、CdH_(2)、HgH_(2)的键长和Σ_(u)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Σ_(u)振动频率与实验值最接近.目前最重的CnH_(2)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.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 MH_(2)(M=Zn,Cd,Hg,Cn)molecules.The computational results indicate that the spin-orbit coupling effects are more pronounced in HgH_(2) and CnH_(2) 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 Σ_(u) vibrational frequencies of ZnH_(2),CdH_(2),and HgH_(2) 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 Σ_(u) vibrational frequencies computed by the two component PBE functional are closest to the experimental values.For the heaviest CnH_(2),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 CnH_(2).

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 

分 类 号：O561[理学—原子与分子物理]