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化学进展  2012 

增长法在离域体系纳米线中的应用

, PP. 886-909

Keywords: 增长法,从头算,线性标度,&pi,-体系,轨道漂移,离域轨道,纳米管,卟啉,纳米线,重原子

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Abstract:

本文综述了增长法这样一个原先起源于理论合成非周期性聚合物的方法。通过不同的体系验证了增长法高精度和高效率的特性。通过轨道漂移的处理手段,增长法能成功地应用到离域的p共轭体系。其处理手法是在增长过程中一些离域性特别强的分子轨道被重新指认到活性轨道中去,并与进攻的单元相互作用。增长法也可用来确定离域的卟啉线体系的非线性光学系数。

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