【摘要】 采用相对论有效原子实势 (RECP)和密度泛函 (B3LYP/SDD)方法 ,计算得到了ZrH、CoH和ZrCoH分子结构 ,分子的力学、光谱性质和势能函数。结果表明 ,ZrH的基态分别为X2 ∑ ,CoH和ZrCo的基态为X3 Φ重态和X4 ∑重态 ,基态离解能分别为 2 .84eV ,2 .5 0eV和 1.2 2eV ,谐振频率分别为 16 86 .5 9cm-1,186 1.47cm-1和 16 8.6 2cm-1,二阶力常数分别为 16 7.0aJ .nm-2 ,2 0 2 .0aJ .nm-2 和 6 0 .0aJ .nm-2 。优化结果表明 ,HZrCo分子的基电子状态为X5A″ ,具有Cs 对称性 ,基态离解能为 5 .0 5 5eV ,谐振频率分别为ν1(A′) =192 .892cm-1、ν2 (A′) =32 2 .6 2 4cm-1和ν3 (A′) =15 90 .789cm-1。应用多体项展式理论 ,计算确定了基态HZrCo的分析势能函数 ,该函数正确反映了HZrCo分子的结构特点 ,可用于研究HZrCo的微观反应动力学更多还原

【Abstract】 Density functional (B3LYP/SDD) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of ZrH, CoH and ZrCo. Results show that the ground states for ZrH, CoH and ZrCo are X 2∑,X 3Φ and X 4∑ respectively. The M-S potential enrgy functions of the molecules have been derived based on the normal equation fitting method. Their vibration frequencies for ground states of ZrH, CoH and ZrCo are 1 686.59 cm -1,1 861.47 cm -1 and 168.62 cm -1 respectively based on the M-S potential functions. The ground state for ZrCoH is 5A′(C s), and its molecular potential enrgy function has been derived based on the many-body expansion theory. The function, which shows exactly the molcular structures, can be used for the reaction dynamic investigation of the H+ZrCo or Co+ZrH reaction systems.更多还原