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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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关键词:
- AlO2 /
- Al2O /
- Murrell-Sorbie函数 /
- 多体项展式理论
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Citation:
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物理学报. 2008, 57(4): 2145-2151.
doi: 10.7498/aps.57.2145.
AlO2和Al2O分子的结构与解析势能函数
- 收稿日期: 2007-07-03
- 修回日期: 2007-10-23
- 刊出日期: 2008-02-05
摘要: 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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关键词:
- AlO2 /
- Al2O /
- Murrell-Sorbie函数 /
- 多体项展式理论
English Abstract
Structure and analytic potential energy functions of the molecules AlO2 and Al2O
- Received Date:
03 July 2007
- Accepted Date:
23 October 2007
- Published Online:
05 February 2008
Abstract: The density function (B3LYP) method has been used to optimize the possible ground-state structures of AlO2 and Al2O molecules. The results show that the ground state of AlO2 molecule has D∞h symmetry and is in the X2Πu state. The parameters of structure are RAl-O=0.1661 nm and De=8.9217eV, respectively. The results also show that the ground state of Al2O molecule has D∞h symmetry and is in the X1Σg state. The parameters of structure are RO-Al=0.1731 nm and De=10.5269eV, respectively. The potential energy functions of AlO2 and Al2O have been derived from the many-body expansion theory. The contours describe correctly the configurations and the dissociation energies of the two ground-state molecules.
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Keywords:
- AlO2 /
- Al2O /
- Murrell-Sorbie function /
- many-body expansion theory
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