MTl (M＝Cu, Au, Ag)分子的势能函数与稳定性的密度泛函研究Density.PDF

2006 年第 64 卷 化 学 学 报 Vol. 64, 2006 第 21 期, 2157～2160 ACTA CHIMICA SINICA No. 21, 2157～2160 ·研究论文· MTl (M＝Cu, Au, Ag)分子的势能函数与稳定性的密度泛函研究 刘凤丽a,b 赵永芳*,a 李新营a 蒿凤有a (a 哈尔滨工业大学凝聚态科学与技术研究中心 哈尔滨 150001) (b 黑龙江大学物理科学与技术学院 哈尔滨 150080) 摘要 根据原子分子反应静力学原理导出了 MTl (M ＝Cu, Ag, Au) 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, 其中 AuTl 分子具有强较稳定性. 关键词 MTl (M ＝Cu, Ag, Au)分子; 势能函数; 稳定性; 密度泛函(B3LYP) Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules LIU, Feng-Lia,b ZHAO, Yong-Fang*,a LI, Xin-Yinga HAO, Feng-Youa a ( Department of Physics, Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin 150001) b ( College of Physical Science and Technology, Heilongjiang University, Harbin 150080) Abstract The electronic states of ground state and the dissociation limit of MTl (M ＝Cu, Ag, Au) mole- cules were obtained by using atomic and molecular reaction statics. The equilibrium geometries, vibrational frequencies and dissociation energies were optimized and calculated at B3LYP/LANL2DZ theoretical level. The potential functions for title species were constructed by fitting the energy curves to the Murrell-Sorbie function, and the spectral data and force constants are derived. The re