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首页> 外文期刊>The Journal of Chemical Physics >A fully relativistic Dirac-Hartree-Fock and second-order Moller-Plesset study of the lanthanide and actinide contraction
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A fully relativistic Dirac-Hartree-Fock and second-order Moller-Plesset study of the lanthanide and actinide contraction

机译：镧系元素和act系元素收缩的完全相对论的狄拉克-哈特里-福克和二阶Moller-Plesset研究

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Fully relativistic four-component self-consistent field and correlated calculations at the Moller-Plesset second-order perturbation theory level (MP2) have been performed for the monofluorides and mono- and trihydrides of lanthanum, lutetium, actinium, and lawrencium. The calculated spectroscopic constants are in good agreement with available experimental data. The calculated bond lengths have been compared with values from nonrelativistic calculations to give an estimate of the effect of relativity on the molecular lanthanide and actinide contraction. The calculated lanthanide contraction at the relativistic MP2 level is 0.12, 0.12, and 0.19 Angstrom for the monohydrides, monofluorides, and trihydrides, respectively. The corresponding results for the actinides are 0.20, 0.15, and 0.28 Angstrom, and we demonstrate that the larger size of the actinide contraction is a consequence of relativistic effects. Between 10% and 30% of the lanthanide contraction and between 40% and 50% of the actinide contraction is caused by relativity in these compounds. (C) 1998 American Institute of Physics. [S0021-9606(98)30348-7]. [References: 35]
机译：已经对镧，、,和law的一氟化物和一元和三元氢化物进行了完全相对论的四分量自洽场和在Moller-Plesset二阶摄动理论水平（MP2）的相关计算。计算出的光谱常数与可用的实验数据非常吻合。已将计算出的键长与非相对论计算的值进行了比较，以估计相对论对分子镧系元素和act系元素收缩的影响。一元氢化物，一元氟化物和三元氢化物在相对论MP2浓度下计算得出的镧系元素收缩分别为0.12、0.12和0.19埃。 act系元素的相应结果为0.20、0.15和0.28埃，并且我们证明act系元素收缩的较大尺寸是相对论效应的结果。这些化合物的相对性引起镧系元素收缩的10％至30％以及and系元素收缩的40％至50％。 （C）1998美国物理研究所。 [S0021-9606（98）30348-7]。 [参考：35]

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