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Nonrelativistic and relativistic nonlocal density functional calculations of EuO

机译：EuO的非相对论和相对论非局部密度泛函计算

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In the past decades, the chemistry of lanthanides has been attractive and challenging to chemists in either applied chemistry or theoretical chemistry. Theoretical calculations are complicated owing to the need of incorporation of relativistic effectswith correlation correction. Up to now, detailed theoretical investigations on lanthanide compounds are relatively rare. Various schemes have been proposed to account for relativistic effects, of which relativistic pseudopotential and density-functionalmethods are the most effective for accurate calculations of systems containing heavy elements. Nonlocal density-functional methods have been used to obtain accurate thermochemical and geometrical data on small molecules and transition-metal complexes. Similar applications, however, have not been made to lanthanide compounds. The authors successfully developed a nonrelativistic and fully relativistic density-functional program (NR/R-DFT) employing accurate numerical integration schemes and sophisticatednonlocal density exchange-correlation functionals. The calculation accuracy of the molecular total energy can be improved to eight effective digits by Ziegler's transition-state method. In this note, the potential energy curves and the related molecular constants for EuO are presented. The relativistic effects on the molecular constants are discussed.
机译：在过去的几十年中，镧系元素的化学对应用化学或理论化学的化学家来说都具有吸引力和挑战性。由于需要将相对论效应与相关校正相结合，因此理论计算十分复杂。到目前为止，有关镧系元素化合物的详细理论研究还很少。已经提出了各种方案来解决相对论效应，其中相对论伪势和密度函数方法对于精确计算包含重元素的系统最有效。非局部密度泛函方法已用于获得有关小分子和过渡金属配合物的准确热化学和几何数据。然而，尚未对镧系化合物进行类似的应用。作者成功开发了一个非相对论和完全相对论的密度函数程序（NR / R-DFT），该程序使用了精确的数值积分方案和复杂的非局部密度交换相关函数。齐格勒的过渡态方法可以将分子总能量的计算精度提高到八个有效数字。在此注释中，给出了EuO的势能曲线和相关的分子常数。讨论了相对论对分子常数的影响。

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