摘要
根据原子分子反应静力学原理导出了CuMg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、电离能和电子亲和能.利用Murrell-Sorbie函数拟合出了解析势能函数,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.
Based on the Atomic and Molecular Reaction Statics, the ground electronic state for CuMg （X2∑） and the dissociation limit have been derived. Using Density functional theory （B3LYP） and LANL2DZ basis sets, the molecular equilibrium geometry, frequency, ionization energy and electron affinity energy of CuMg have been calculated. The potential function for the molecule is constructed by fitting the energy curve to a Murrell -Sorbie function, and the force constants and the spectral data are derived.
出处
《哈尔滨师范大学自然科学学报》
CAS
2013年第5期46-48,共3页
Natural Science Journal of Harbin Normal University
基金
北京市教委科研计划项目(KM201311232020)
黑龙江省教育厅科学技术研究项目(12521425)
