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Structures and Electron Affinities of Some Alkylthio Radicals and Their Anions
Pages: 340-347
Year: Issue:  3
Journal: Transactions of Beijing Institute of Technology

Keyword:  烷基硫自由基分子结构密度泛函理论电子亲合能;
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0.047eV;预测的电子亲合能分别为1.838eV (CH3S),1.925eV (C2H5S),1.939eV(n-C3H7S),1.961eV(n-C4H9S),1.96...
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