摘要
采用密度泛函B3LYP方法在6-311+g(d,p)基组水平上对MgNi、Mg2和Mg2Ni分子的各种可能的结构进行优化,得到了它们的几何构型、平衡核间距、离解能和谐振频率.采用最小二乘法拟合MgNi和Mg2分子的Murrell-Sorbie势能函数,在此基础上导出光谱数据和力常数.通过多体项展式理论导出Mg2Ni分子的解析势能函数,并绘出了Mg2Ni分子的等值势能面,其等值势能面正确地反应了基态Mg2Ni分子的平衡构型特征.
Density functional （B3LYP） method with 6-311＋g（d,p） basis set has been used to optimize the structures of MgNi,Mg2 and Mg2 Ni molecules,whose equilibrium nuclear distance,dissociation energies,spectral constants and harmonic frequencies have been obtained.The Murrell-Sorbie potential energy function of MgNi and Mg2 molecules have been derived to be fitted to ab initio data through the least square fitting,and the potential energy function of Mg2 Ni is driven by many-body expansion theory.The contours of the potential energy surface are constructed,which accurately reproduce the characters of the equilibrium structure and dissociation energy for Mg2 Ni molecule.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2014年第2期192-196,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11264020)
江西省教育厅科技研究项目(GJJ12463
GJJ11530
GJJ10540)
井冈山大学博士科研启动基金
江西省原子与分子物理重点学科资助项目(2011-2015)
作者简介
洪文钦（1970-）,男,江西上饶,讲师,现从事分子结构和原子团簇的研究.E-mail：hongwq70@126.com
通讯作者：阮文．E-mail：ruanwensongyah@126．com
