SIOC English
化学学报
高级检索

化学学报 ›› 2006, Vol. 64 ›› Issue (21): 2157-2160. 上一篇    下一篇

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1,2, 赵永芳*,1, 李新营1, 蒿凤有1   

  1. (1哈尔滨工业大学凝聚态科学与技术研究中心 哈尔滨 150001)
    (2黑龙江大学物理科学与技术学院 哈尔滨 150080)
  • 投稿日期:2006-04-24 修回日期:2006-05-30 发布日期:2006-11-14
  • 通讯作者: 赵永芳

Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules

LIU Feng-Li1,2; ZHAO Yong-Fang*,1; LI Xin-Ying1; HAO Feng-You1   

  1. (1 Department of Physics, Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin 150001)
    (2 College of Physical Science and Technology, Heilongjiang University, Harbin 150080)
  • Received:2006-04-24 Revised:2006-05-30 Published:2006-11-14
  • Contact: ZHAO Yong-Fang

PDF

722

被引次数

3

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)

The electronic states of ground state and the dissociation limit of MTl (M＝Cu, Ag, Au) molecules 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 results show that the AuTl is a more stable species.

Key words: MTl (M＝Cu, Ag, Au), potential energy function, stability, B3LYP method