All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method

Kyoung Koo Baeck; Yoon Sup Lee

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All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method

机译：轻原子和双原子分子的全电子相对论SCF计算;使用相对论方法校正非相对论极限计算

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Procedures to perform reliable relativistic self-consistent-field (RSCF) calculations are described. Using light atoms and molecules, it is demonstrated that the present method always yields correct nonrelativistic limit by employing a sufficiently large value for the speed of light in RSCF calculations. Many problems associated with analytic expansions of the Dirac equations can be computationally avoided by kinetically balancing the basis sets for large and small component spinors. Results of RSCF calculations for Ne, Kr, H2, and LiH indicate very small relativistic effects for these systems as expected. Trends found is these molecules, however, may be useful in understanding relativistic effects for molecules with similar valence electronic structures and heavier atoms.

机译：描述了执行可靠的相对论自洽场（RSCF）计算的过程。使用轻原子和分子，证明了本方法通过在RSCF计算中采用足够大的光速值来始终产生正确的非相对论极限。与Dirac方程的解析展开有关的许多问题都可以通过动力学平衡大型和小型分量微调子的基集而在计算上避免。 Ne，Kr，H2和LiH的RSCF计算结果表明，这些系统的相对论效应非常小。然而，发现这些分子的趋势可能有助于理解具有类似价电子结构和较重原子的分子的相对论效应。

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《Bulletin of the Korean Chemical Society》 |1991年第6期|共页
作者
Kyoung Koo Baeck; Yoon Sup Lee;
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All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method

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