原子与分子物理学报2012，Vol.29Issue(2)：259-266,8.DOI:103969/j.issn.1000-0364.2012.02.013
AlB2和Al2B的结构与解析势能函数
Structure andanalytic potential energy function of AlB2 and Al2B
摘要
Abstract
Coupled cluster (CCSD) method has been used to optimize the ground state structures of B2, Al2 and A1B molecule with the 6-311+g(2df) basis set for B2, Al2 and 6-311g(3df) basis set for A1B, respectively. The potential energy functions of them have been derived by the least-square fitting method and the spectroscopic constants in good agreement with experimental values. The ground state structures of AlB2 and A12B have been optimized by the CCSD/6-3 lg. Their dissociation limits are induced by employing the principles of atomic and molecular reaction statics. On this basis, the potential energy functions of AlB2 and Al2B have been derived from the many- body expansion theory. The potential energy functions are successfully used for describing the equilibrium geometry of AlB2 and A12B2.关键词
AlB2/Al2B/解析势能函数/多体项晨式理论Key words
AlBz/A12B/analytical potential energy function/many- body expansion theory分类
数理科学引用本文复制引用
魏莹,祝恒江,刘立仁,魏婕..AlB2和Al2B的结构与解析势能函数[J].原子与分子物理学报,2012,29(2):259-266,8.基金项目
新疆维吾尔自治区自然科学基金项目(2010211a21) （2010211a21）
新疆维吾尔自治区高校科研计划重点项目(XJEDU2009127) （XJEDU2009127）
新疆师范大学研究生创新基金(20111203) （20111203）
