AlO2和Al2O分子的结构与解析势能函数  

Structure and analytic potential energy functions of the molecules AlO_2 and Al_2O

作　　者：吕兵[1] 令狐荣锋[1] 周勋[1] 程新路[2] 杨向东[2] 

机构地区：[1]贵州师范大学理学院,贵阳550001 [2]四川大学原子与分子物理研究所,成都610065

出　　处：《物理学报》2008年第4期2145-2151,共7页Acta Physica Sinica

基　　金：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);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=0.1661nm、离解能De=8.9217eV;Al2O电子态为X1Σg,平衡核间距RO-Al=0.1731nm、离解能De=10.5269eV.用多体项展式理论推导了基态AlO2和Al2O分子的解析势能函数,其等值势能图准确再现了基态AlO2和Al2O分子的结构特征及势阱深度与位置.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 X ^2∏u state. The parameters of structure are RAl-o= 0. 1661 nm and De = 8.9217 eV, respectively. The results also show that the ground state of Al2O molecule has D∞h symmetry and is in the X ^1∑g state. The parameters of structure are RO-Al = 0. 1731 nm and De = 10.5269 eV, 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.

关 键 词：AlO2 Al2O MURRELL-SORBIE函数 多体项展式理论 

分 类 号：O561[理学—原子与分子物理]