【摘 要】
：
对最近实验室合成的分子材料4,4＇-二甲氨基二苯乙烯的双光子吸收特性在从头计算的基础上进行了理论研究.理论模型是建立在密度泛函理论的基础上的.利用含时的密度泛函理论来计
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对最近实验室合成的分子材料4,4＇-二甲氨基二苯乙烯的双光子吸收特性在从头计算的基础上进行了理论研究.理论模型是建立在密度泛函理论的基础上的.利用含时的密度泛函理论来计算分子的非线性光学性质,而溶剂效应则通过自洽响应场方法的极化连续模型来模拟.计算结果表明,三态模型可以很好地给出该分子在低激发态范围内的双光子吸收截面.随着溶剂极性的增加,单光子波长红移,双光子吸收截面增加.双光子吸收截面的大小和实验给出的结果符合得较好.
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