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中文摘要：
利用密度泛函理论(B3LYP,B3PW91,B3P86),使用6-31G*和6-311G*基组计算了18个分子中的C-C键离解能。通过比较计算值和实验结果,发现B3P86/6-311G*方法能给出与实验相符合的结果,而B3LYP和B3PW91方法则不能给出满意的C-C键离解能。另外,研究发现C-C键的键长与其键离解能呈线性关系,利用此关系预言了7个分子的C-C键离解能,得到的结果与实验结果符合较好。
英文摘要：
Bond dissociation energies (BDE) of the carbon-carbon bond for 18 molecules are calculated using the three hybrid density functional theory (B3LYP,B3PW91,B3P86) methods with 6-31 G and 6-311 G basis sets.By comparing the computed energies and experi mental results,it is found that the B3P86 method with 6-311 G basis set is able to give the best agreement with experi mental BDE data for the molecules studied,while the B3LYP and B3PW91 methods are unable to predict satisfactory BDE results.Moreover it is foun...
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