摘要
根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In)分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为CuAl>Cu-Ga>CuIn.
Based on the Atomic and Molecular Reaction Statics, the ground electronic states for CuX(X=Al,Ga,In)(()~1∑^+) and the dissociation limit have been derived.The molecular equilibrium geometry Re,vibrational frequencies ω and corresponding reasonable dissociation energy De for CuX(X=Al,Ga,In) have been calculated at B3LYP/LANL2DZ theoretical levels.The total space analytical potential functions for species are constructed by fitting the energy curves as Murrell-Sorbie function,and spectroscopic data and force constants are derived from it.It shows that CuX(X=Al,Ga,In) can be stable and the order of stableness is CuAl>CuGa>CuIn.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2006年第5期838-842,共5页
Journal of Atomic and Molecular Physics
基金
黑龙江省教育厅基金(10551253)
黑龙江大学校科学研究基金
作者简介
刘风丽(1968-),黑龙江哈尔滨市人,副教授,哈尔滨工业大学博士生,从事分子物理学研究.通讯作者:E-mail:liufengli@sohu.com
