摘要
在相对论有效原子实势(RECP)近似和密度泛函(B3LYP)方法基础上,对氢化物PdH2、YH2和PdYH2分子的结构进行了优化,得到PdH2和YH2分子基态为C2V构型,电子态分别为X1A1和X2A1,PdYH2分子基电子态为X2A′,属CS构型.PdH2、YH2和PdYH2分子基态离解能分别为0.5537、0.9066和1.0302eV.最后计算了分子最高占据轨道与最低空轨道之间的能级间隙,分析了分子的化学活性.
Density functional (B3LYP) method and relativistic effective core potential (RECP) have been used to optimize the molecular structures of PdH_2, YH_2 and PdYH_2 in Gaussian 98 program. Results show that the ground states for PdH_2 and YH_2 belong to C_(2V), and they are X^1A_1 and X^2A_1 respectively. The ground state for PdYH_2 is X^2A′, belongs to C_s. The reasonable dissociation energies of ground states for PdH_2, YH_2 and PdYH_2 are 0.553 7, 0.906 6 and 1.030 2 eV, respectively. Finally, the HOMO-LUMO gap and the molecular chemical activity are also investigated.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第3期328-331,共4页
Journal of Sichuan Normal University（Natural Science）
基金
国家自然科学基金(10176021)
四川省教育厅重点科研基金资助项目
关键词
有效原子实势
密度泛函
分子结构
Effective core potential
Density function
Molecular structure
