Structure and analytic potential energy functions of the molecules AlO2 and Al2O
AlO2和Al2O分子的结构与解析势能函数

Keywords: AlO2,Al2O,Murrell-Sorbie function,many-body expansion theory
AlO2,Al2O,Murrell-Sorbie函数,多体项展式理论

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Abstract:

运用密度泛函理论的B3LYP方法在6-311++G**水平上，对AlO2,Al2O分子的结构进行了优化计算,得到AlO2,Al2O分子的稳定结构都为D∞h构型.　AlO2电子态为X2Πu,平衡核间距RAl-O

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