AlB_2和Al_2B的结构与解析势能函数  

Structure andanalytic potential energy function of AIB_2 and Al_2B

作　　者：魏莹[1] 祝恒江[1] 刘立仁[1] 魏婕[1] 

机构地区：[1]新疆师范大学物理与电子工程学院,乌鲁木齐830054

出　　处：《原子与分子物理学报》2012年第2期259-266,共8页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金项目(2010211a21);新疆维吾尔自治区高校科研计划重点项目(XJEDU2009127);新疆师范大学研究生创新基金(20111203)

摘　　要：运用单双取代耦合簇(CCSD)方法,选择基组6-311+g(2df)对基态B_2、Al_2分子和基组6-311g(3df)对基态AlB分子的微观结构进行优化计算,采用最小二乘法拟合得到B_2、Al_2和AlB分子的势能函数,并得到了与实验值符合很好的光谱常数.采用同种方法,选择6-31g基组,对基态AlB_2和Al_2B分子的结构进行优化计算.运用原子分子反应静力学原理得到离解极限.在此基础上,采用多体项展式法,得到AlB_2和Al_2B分子基态解析势能函数,该势能函数准确再现了AlB_2和Al_2B分子基态平衡结构特征.Coupled cluster （CCSD） method has been used to optimize the ground state structures of B2. A12 and A1B molecule with the 6311＋g（2df） basis set for B2, A12 and 6311g（3df） basis set for A1B, respectively. The potential energy functions of them have been derived by the leastsquare fitting method and the spectroscopic constants in good agreement with experimental values. The ground state struc tures of AIB2 and A12B have been optimized by the CCSD/631g. Their dissociation limits are induced by employing the principles of atomic and molecular reaction statics. On this basis, the potential energy functions of A1B2 and A12B have been derived from the many body expansion theory. The potential en ergy functions are successfully used for describing the equilibrium geometry of A1B2 and A12B.

关 键 词：AlB_2 Al_2B 解析势能函数 多体项展式理论 

分 类 号：O561.1[理学—原子与分子物理]