These energy levels and relevant quantum defects have been calculated by using relativistic self-consistent field method The theoretical results are coincident with the experiments very well.

采用相对论性自洽场方法对所得能级以及相应的量子亏损作了计算，理论与实验结果符合得很好。

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The calculations of self-consistent reaction field (SCRF) method illustrated that the brain uptakes of the complexes relied on their absolute hydrate free energies.

溶剂自洽反应场方法的计算结果表明同类配合物的脑吸收值取决于绝对水化自由能；

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The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method. The substituent effect is also discussed.

用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究，探讨了取代基效应。

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