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烷基硫自由基的结构和电子亲合能

Keywords: 烷基硫自由基,分子结构,密度泛函理论,电子亲合能

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Abstract:

选用7种不同的密度泛函理论方法,在全电子双ζ加极化加弥散函数基组(DZP++)下,对烷基硫自由基及其负离子进行系统研究,获得它们的基态结构和电子亲合能.结果表明,B3LYP方法预测的绝热电子亲合能与实验值吻合,平均绝对误差是0.047eV;预测的电子亲合能分别为1.838eV(CH3S),1.925eV(C2H5S),1.939eV(n-C3H7S),1.961e

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