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adf:uv_rel [2019/12/08 14:59] – [考虑相对论效应的紫外可见吸收谱的计算(标量相对论:Scalar)] liu.jun | adf:uv_rel [2020/11/12 15:10] (当前版本) – 移除 liu.jun | ||
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- | ======考虑相对论效应的紫外可见吸收谱的计算(标量相对论:Scalar)====== | ||
- | 本文使用AMS2019.301完成计算。 | ||
- | =====参数设置===== | ||
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- | {{ : | ||
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- | {{ : | ||
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- | =====结果查看===== | ||
- | ====没有考虑旋归耦合的结果==== | ||
- | ADF LOGO > Output > Response properties > All Singlet-Singlet Excitation Energies:列出的是,考虑相对论对动能修正的S0→Sn激发能。 | ||
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- | ADF LOGO > Output > Response properties > All Singlet-Triplet Excitation Energies:列出的是,考虑相对论对动能修正的S0→Tn激发能。 | ||
- | ====考虑旋归耦合的结果==== | ||
- | ADF LOGO > Output > Response properties > All Spin-Orbital Coupling Excitation Energies:列出的是,将自旋轨道耦合作为微扰,对上面两项进行修正之后的激发能: | ||
- | <code bash> | ||
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- | All Spin-Orbital Coupling Excitation Energies | ||
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- | </ | ||
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- | 但修正之后,由于自旋不再守恒,因此不能再严格区分单重态还是三重态,而是上面所有激发态在一起列出。具体谁对应着原先的单重态、三重态?往上滚动鼠标,就可以看到这些态是来自微扰前的什么态。例如: | ||
- | <code bash> | ||
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- | </ | ||
- | 它来自A1不可约表示,并且是第一个来自A1的激发态。那么我们往前一点翻阅到A1不可约表示: | ||
- | <code bash> | ||
- | Symmetry A1 | ||
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- | 10 0.5846 | ||
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- | Major singlet group excitation contributions for the above excitations | ||
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- | Excitation | ||
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- | </ | ||
- | 可以看到A1不可约表示的第一个激发态: | ||
- | <code bash> | ||
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- | 它是Triplet,权重为1。表示它是100%的三重态。我们看第九个态: | ||
- | <code bash> | ||
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- | </ | ||
- | 表示这个激发态经过旋归耦合微扰以后,三重态只占99.99%了,已经不是严格意义的三重态。 |