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采用Cundari和Stevens等推导的有效芯势对镧系金属一氢化物进行了理论计算 ,以探讨镧系金属元素与氢的相互作用。结果表明所有镧系金属一氢化物基态时理论上是稳定的 ,最稳定的是SmH ,最不稳定的是DyH ;键长计算结果显示 ,基态时镧系金属一氢化物有镧系收缩现象发生 ;红外振动频率理论计算值与实验结果一致 ;成键轨道中 ,金属原子轨道的贡献主要是s轨道和d轨道 :从CeH至ErH(GdH例外 )随着外层电子的增加s轨道成分逐渐增大d轨道成分逐渐减小 ;从TmH到LuH(包括GdH) ,成键轨道中金属原子轨道的贡献主要是d轨道 ,约为 90 % ;绝大多数镧系金属一氢化物的成键轨道中金属原子轨道f成分小于 1%。
Lanthanide metal hydride was theoretically calculated by using the effective core potential deduced by Cundari and Stevens to investigate the interaction between lanthanide metal elements and hydrogen. The results show that all lanthanide metal hydride is theoretically stable in the ground state, the most stable is SmH and the most unstable is DyH. The results of bond length calculation show that lanthanide series shrinkage occurs in the lanthanide metal hydride at the ground state ; The theoretical calculated values of infrared vibration frequency agree well with experimental results. The contribution of metal orbital to the bonding orbital is mainly s orbit and d orbit: from CeH to ErH (except for GdH), the orbital composition gradually increases with the increase of outer electrons From TmH to LuH (including GdH), the contribution of metal atomic orbitals in the bonding orbital is mainly d orbital, which is about 90%. Most of the lanthanide metal-hydride bonding orbital Metal atom orbit f component is less than 1%.