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中文摘要：
用密度泛函B3LYP/6-31G方法优化了聚乙烯和聚1,3-丁二烯的结构,计算分子的焓值,从而得到聚合反应热。通过乙烯聚合热的计算值与实验值的比较得出该方法的系统误差。经系统误差校正后,得到1,3-丁二烯聚合热计算的相对误差为1.92%,可见该计算方法可信度较高,为聚合热的计算开拓新的思路和研究方法。采用该方法计算聚合物的反应热,可得到通过实验手段无法得到的一些聚合物的反应热。
英文摘要：
The structures of polyethene and poly-1,3-butadiene were optimized,their enthalpy and the polymeric heats were calculated with density functional theory at B3LYP/6-31G level.The calculated result of polymeric heat of ethene was compared with experimental result and the systematic error was obtained.After the correction of the system error,the calculation of polymeric heat of 1,3-butadiene resulted in a relative error of 1.92%.The result shows that this calculation method has high credibility,which offers a ...
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