| AlO2和Al2O分子的结构与解析势能函数 |
| |
| 引用本文： | 吕 兵,令狐荣锋,周 勋,程新路,杨向东. AlO2和Al2O分子的结构与解析势能函数[J]. 物理学报, 2008, 57(4): 2145-2151 |
| |
| 作者姓名： | 吕 兵 令狐荣锋 周 勋 程新路 杨向东 |
| |
| 作者单位： | (1)贵州师范大学理学院,贵阳 550001; (2)贵州师范大学理学院,贵阳 550001；四川大学原子与分子物理研究所,成都 610065; (3)四川大学原子与分子物理研究所,成都 610065 |
| |
| 基金项目： | 国家自然科学基金(批准号:10574096)、高等学校博士学科点专项科研基金(批准号:20050610010)、贵州省教育厅自然科学基金(批准号:2005105)和贵州师范大学青年教师科研基金资助的课题. |
| |
| 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关键词：2')" href="#">AlO22O')" href="#">Al2OMurrell-Sorbie函数多体项展式理论
|
| 关 键 词： | AlO2 Al2O Murrell-Sorbie函数 多体项展式理论 |
| 收稿时间： | 2007-07-03 |
| 修稿时间： | 2007-07-03 |
Structure and analytic potential energy functions of the molecules AlO2 and Al2O |
| |
| Lü Bing,Linghu Rong-Feng,Zhou Xun,Cheng Xin-Lu,Yang Xiang-Dong. Structure and analytic potential energy functions of the molecules AlO2 and Al2O[J]. Acta Physica Sinica, 2008, 57(4): 2145-2151 |
| |
| Authors: | Lü Bing Linghu Rong-Feng Zhou Xun Cheng Xin-Lu Yang Xiang-Dong |
| |
| 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. |
| |
| Keywords: | AlO2 Al2O Murrell-Sorbie function many-body expansion theory |
|
| 点击此处可从《物理学报》浏览原始摘要信息 |
|
点击此处可从《物理学报》下载免费的PDF全文 |
|
