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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spin-Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory
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Spin-Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory

机译：耦合簇理论在闭壳重，超重元素一氢化物和一氟化物中的自旋轨道效应

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摘要

Bond lengths and force constants of a set of closed-shell sixth-row and superheavy element monohydrides and monofluorides are calculated in this work. Kramers restricted coupled-cluster approaches (KR-CC) with spin-orbit coupling (SOC) included at the self-consistent field (SCF) level as well as CC approaches with SOC included in post-SCF treatment (SOC-CC) are employed in calculations. Recently published relativistic effective core potentials are employed, and highly accurate results for superheavy element molecules are achieved with KR-CCSD(T). SOC effects on bond lengths and force constants of these molecules are investigated. Effects of electron correlation are shown to be affected by SOC to a large extent for some superheavy element molecules. Bond lengths and force constants with SOC-CC agree very well with those of KR-CC for most of the sixth-row element molecules. As for superheavy element molecules, SOC-CCSD is able to afford results that are in good agreement with those of KR-CCSD except for 111F, while the error of SOC-CCSD(T) is more pronounced. Large error would be encountered with SOC-CC approaches for molecules when both SOC and electron correlation effects are sizable.
机译：在这项工作中，计算了一组闭壳第六行和超重元素一元氢化物和一氟化物的键长和力常数。采用了在自洽场（SCF）级别包括自旋轨道耦合（SOC）的Kramers受限耦合集群方法（KR-CC）以及在SCF后处理（SOC-CC）中包括SOC的CC方法在计算中。利用最近发表的相对论有效核心电位，并用KR-CCSD（T）获得了超重元素分子的高精度结果。研究了SOC对这些分子的键长和力常数的影响。对于某些超重元素分子，电子相关性的影响在很大程度上受SOC影响。对于大多数第六行元素分子，SOC-CC的键长和力常数与KR-CC的键长和力常数非常吻合。对于超重元素分子，SOC-CCSD能够提供与111-F以外的KR-CCSD的结果非常吻合的结果，而SOC-CCSD（T）的误差更明显。当SOC和电子相关效应都相当大时，使用SOC-CC方法处理分子会遇到较大的误差。

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