Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study.
Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study.
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自旋轨道效应对 Au3 异构现象的重要性：从头开始研究。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
A. Zaitsevskii
中科院分区：
文献类型：
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作者：
A. Rusakov;E. Rykova;G. Scuseria;A. Zaitsevskii
将二元相对论密度泛函理论与高级从头计算相关技术相结合，应用于Au(3)的电子结构和异构现象的研究。所有计算均采用精确的小核形状一致相对论赝势进行。密度泛函理论用于确定Au(3)异构体和异构化路径的平衡结构，并估计自旋轨道效应对沿路径的基态电子能量的贡献。这些估计的可靠性通过独立的多体多分区扰动理论计算得到验证。自旋轨道校正用于细化通过无自旋轨道耦合簇方法计算的异构化能量分布。
Two-component relativistic density functional theory combined with high-level ab initio correlation techniques was applied to the study of the electronic structure and isomerism of Au(3). All calculations were performed with accurate small-core shape-consistent relativistic pseudopotentials. Density functional theory was used to determine the equilibrium structures of the Au(3) isomers and isomerization path and to estimate the contributions of spin-orbit effects to the ground state electronic energy along the path. The reliability of these estimates was verified through independent many-body multipartitioning perturbation theory calculations. Spin-orbit corrections were used to refine the isomerization energy profile computed by spin-orbit-free coupled cluster methods.