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兰大

新虫 (初入文坛)

[求助] 关于配体三重态,基态能级计算

请问根据配体得紫外可见吸收光谱如何计算配体的三重态以及基态能级及两者的能极差,投稿事编辑要求画出配体到金属的能量转移图

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xjyuefan

铁杆木虫 (正式写手)

配体的三重态就是将一个电子激发到LUMO上并调整自旋方向,设置多重度为3就可以绘制它的HOMO,LUMO及其能级,然后对比单重态的就可以了吧?
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