原子与分子物理学报2008，Vol.25Issue(3)：727-733,7.
GaN和GaN2分子基态的结构和解析势能函数
Theoretical study of structural and analytical potential energy functions for the ground state of the GaN and GaN2
摘要
Abstract
Using Density Function Theory,the present work has optimized the equilibrium geometry of GaN2,its symmetry is C2v and its bond angle,equilibrium nuclear distance and dissociation energy are 26.428°,0.2526 nm and 9.574 eV respectively.Using Density Function Theory we receive the ground states of GaN and CaN2 fire X3∑-、X2B2 respectively.Murrell-Sorbie analytical potential energy functions of GaN have been derived by using ab initio data and the least-square fitting method,and harmonic frequency,force oonstant and spectroseopic data also have been calculated.The analytic potential energy function for the GaN2 has been derived using many-body expansion theory for the first time,which shows exactly the equilibriumgeometry of GaN2.and the reactive dynamics investigation of the Ga+N2 and N+CaN reaction systems hasbeen discussed.关键词
从头计算/基态/势能函数Key words
ab initio/molecular structure/ground state/potential energy function分类
数理科学引用本文复制引用
耿振铎,王玉平..GaN和GaN2分子基态的结构和解析势能函数[J].原子与分子物理学报,2008,25(3):727-733,7.基金项目
国家自然科学基金(10574039) （10574039）
河南省自然科学基金(0511010600) （0511010600）
