E112是相对惰性的元素吗？E112H及其阳离子光谱常数的基准相对论关联研究
Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation
摘要：
本文报道了在考虑自旋轨道相互作用的情况下，E112 H及其阳离子基态光谱性质的相对论关联计算的第一批结果.研究E112（eka-Hg）的性质是对其长寿命同位素$^{283}$ 112进行化学鉴定所必需的。结果表明，自旋轨道效应的适当考虑导致显着的影响E112 H的性质，而它们不是那么重要的E112 H $^+$。E112 H中计算的平衡距离$R_e^{calc}=1.662$ A明显小于HgH中的$R_e^{expt}=(1.738\pm0.003)$ A和$R_e^{calc}=1.738$ A，而E112 H中的解离能$D_e^{calc}=0.42$ eV接近HgH中的$D_e^{expt}=0.46$ eV和$D_e^{calc}=0.41$ eV。这些数据与E112 H在标量相对论Douglas-Kroll近似下获得的$R_e^{NH}=1.829$ A和$D_e^{NH}=0.06$ eV完全不同[Nakajima和Hirao，Chem. Phys. Lett.，329，511（2000）]。我们的研究结果表明，E112不应该被期望是“更惰性”比汞在相反的结果由其他作者。
英文摘要：
We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, $^{283}$112. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112H$^+$. The calculated equilibrium distance, $R_e^{calc}=1.662$ A, in E112H is notably smaller than $R_e^{expt}=(1.738\pm0.003)$ A and $R_e^{calc}=1.738$ A in HgH, whereas the dissociation energy, $D_e^{calc}=0.42$ eV, in E112H is close to $D_e^{expt}=0.46$ eV and $D_e^{calc}=0.41$ eV in HgH. These data are quite different from $R_e^{NH}=1.829$ A and $D_e^{NH}=0.06$ eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation [Nakajima and Hirao, Chem. Phys. Lett., 329, 511 (2000)]. Our results indicate that E112 should not be expected to be "more inert" than Hg in opposite to the results by other authors.
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