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- W565536041 abstract "选取密度泛函方法,采取6-311++G(2df,2pd)基组对单态HCl+2和HBr+2离子进行了理论计算.考虑到HF+2离子中D∞h结构可独立存在的事实,文中首次对HCl+2和HBr+2离子的包含D∞h在内的四种可能几何构型进行了优化计算;求得了Cl2与Br2的质子亲和能及Cl-ClH+与Br-BrH+的键分离能,丰富和完善了对HCl+2的理论计算,并对HBr+2离子存在的可能性进行了计算研究,结果预言HBr+2单态中Cs结构为其平衡结构.最后给出了HCl+2和HBr+2的热化学数据、力常数等数值,并给出了基态HBr+2离子的离解通道,从而给出其完全离解时的离解能,为该离子的分析势能函数的推导准备了必需的理论数据." @default.
- W565536041 created "2016-06-24" @default.
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- W565536041 date "2002-01-01" @default.
- W565536041 modified "2023-09-23" @default.
- W565536041 title "HX2^＋（X=Cl,Br）离子的密度函数理论（DFT）研究" @default.
- W565536041 hasPublicationYear "2002" @default.
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