从对称性出发，讨论了电子自旋对单电子体系能量简并的影响，并得出影响的一般规律。
The influence that spin of an electron affects energy degeneracy of one-electron system is discussed from symmetry, and the general law of the influence is produced.
用B3LYP方法计算了分子的电子性质，用TD-B3LYP方法计算了单重激发态和三重激发态能量。
The electronic properties of the molecule are calculated using the B3LYP functional while excited singlet and triplet states are examined using TD-B3LYP.
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