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中文摘要：
采用半经验Austin Model1（AM1）方法,计算了齐分子噻吩乙炔带电态的几何结构性质,和中性态相比,由于一维电子-声子相互作用,带电态下其分子结构表现在C-C键长发生显著变化;不同的掺杂电荷方式和掺杂电荷的波函数是限制的波函数还是未限制的波函数,其分子结构的变化形式是不同的,相应地产生不同的元激发,即极化子或双极化子.
英文摘要：
The results of Austin Model 1 （AM1） geometry optimization calculations are presented to determine the neutral and charged geometry properties of oligothienylenevinylenes. Comparing with the neutral states, the changes of the bond lengths of the charged states are very evident because of quasi-one-dimensional structure. Under different doping condition, the changes of the bond lengths of the charged states depend upon the ways of doped positive charges and the multispin,accordingly polarons or bipolarons would be found.
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