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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas-Kroll Method
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Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas-Kroll Method

机译：相对论密度泛函Douglas-Kroll方法计算电子g态张量

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摘要

We present a novel scheme to calculate electronic g-tensor values of doublet-state systems within a density functional method and discuss the implementation and results of first applications. The method employs two-component eigenfunctions of the Kohn-Sham equation where spin-orbit effects are taken into account self-consistently. Therefore, the g-tensor can be treated as first-order property with respect to the perturbation by external magnetic field alone. The Zeeman energy splitting, an inherently relativistic effect, is naturally and transparently determined by the two-component ground-state wave function (Kramers doublet) without invoking virtual states. Abandoning the widely accepted perturbative treatment of the spin-orbit term makes the present method also applicable to molecular systems with considerable spin-orbit interaction. Conceivable improvements of the method performance are proposed and discussed.
机译：我们提出了一种在密度泛函方法内计算双态系统的电子g张量值的新颖方案，并讨论了首次应用的实现和结果。该方法采用了Kohn-Sham方程的两个分量本征函数，其中自洽地考虑了自旋轨道效应。因此，关于单独的外部磁场的摄动，可以将g张量视为一阶性质。塞曼能量分裂是一种固有的相对论效应，它是自然而透明地由两个分量的基态波函数（克拉默斯双峰）确定的，而无需调用虚拟状态。放弃自旋轨道项的广泛接受的扰动处理，使得本方法也适用于具有大量自旋轨道相互作用的分子系统。提出并讨论了方法性能的可能改进。

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