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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excitation Energies of UO22+, NUO+, and NUN Based on Equation-of-Motion Coupled-Cluster Theory with Spin- Orbit Coupling
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Excitation Energies of UO22+, NUO+, and NUN Based on Equation-of-Motion Coupled-Cluster Theory with Spin- Orbit Coupling

机译：基于旋转轨道耦合的动作方程耦合群理论的UO22 +，Nuo +和Nun的励磁能量

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摘要

Obtaining reliable excitation energies of the isoelectronic series, UO22+, NUO+, and UN2, is a challenge in quantum chemistry calculations due to importance of electron correlation and spin-orbit coupling (SOC). Vertical spin-free and spin-orbit coupled excitation energies of these molecules are calculated in this work using equation-of-motion coupled-cluster approach at the CC singles and doubles level (EOM-CCSD). SOC is included in post-SCF calculations and this treatment has been shown to provide SOC effects with high accuracy for heavy elements. Excitation energies for UO22+ with the present approach are in good agreement with previous results using linear response CCSD, multiconfiguration perturbation theory (CASPT2), and multireference configuration interaction (MRCI). As for NUO+ and UN2, excitation energies with CASPT2 from two previous calculations differ significantly and the present results usually lie between these two sets of CASPT2 results. On the other hand, excitation energies with intermediate Hamiltonian Fock space CC method (IHFSCC) are generally too small compared with our results. This work provides new estimates on excitation energies of these molecules and it could be helpful in investigating spectroscopic and luminescence properties of larger uranium complexes.
机译：获得等电子系列的可靠激励能量，UO22 +，Nuo +和UN2，是由于电子相关和旋转轨道耦合（SoC）的重要性导致量子化学计算的挑战。在CC单打和双层水平（EOM-CCSD）中，在该工作中计算这些分子的垂直自旋和旋转轨道耦合激励能量，并使用运动方程耦合簇方法（EOM-CCSD）。 SOC包含在后SCF计算中，并且已显示该处理以提供高精度的SOC效果，对重量的元素。使用线性响应CCSD，多组配置扰动理论（CASPT2）和多引导配置交互（MRCI），与本方法的UO22 +的励磁能量与先前的结果非常一致。对于Nuo +和UN2，来自两个先前计算的CASPT2的激发能量显着不同，并且当前结果通常在这两套CASPT2结果之间存在。另一方面，与中间Hamiltonian Fock Space CC方法（IHFSCC）的励磁能量与我们的结果相比通常太小。这项工作为这些分子的激发能量提供了新的估计，并且可以有助于研究较大铀配合物的光谱和发光性质。

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