摘要
在相对论有效原子实势(RECP)近似下,用密度泛函(B3LYP)方法和Gaussian98程序,对稀贵合金AunMm(n+m=2;M=Ni,Pt,Pd)的结构进行优化计算,得到Au2的基态为最低的自旋多重态,Pd2、Ni2和Pt2的基态为三重态,Pd2的第一激发态为单重态,Ni2和Pt2的第一激发态为五重态。AuNi、AuPt、AuPd的基态具有最低的自旋多重性。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)are used to optimize the molecular structures of AunMm(n+m=2;M=Ni,Pt,Pd)in Gaussian 98 program.Results show that the ground state of the Au2 molecule is in the lowest spin multiplicity.The ground states of Pd2,Ni2 and Pt2 molecules are triplet-spin state.The first excited state of Ni2 and Pt2 is in a quintet state of spin multiplicity,but it is in singlet-spin multiplicity for Pd2.The ground state of AuNi,AuPt and AuPd is in the lowest spin multiplicity.Finally,the HOMO-LUNO gaps and the molecular chemical activity are also investigated.
出处
《西华大学学报（自然科学版）》
CAS
2008年第3期39-41,共3页
Journal of Xihua University:Natural Science Edition
关键词
有效原子实势
密度泛函
分子结构
稀贵合金
effective core potential
density function
molecular structure
noble-metal alloy
