第三过渡系金属单氧化物电子结构的密度泛函理论研究

摘要

Bond distances,vibrational frequencies,electron affinities,ionization potentials,and dissociation energies of the diatomic 5 d transition metal( except La )monoxides and their positively and negatively charged ions were studied by using density functional methods B3LYP,BLYP,B3PW91,BPW91,B3P86,BP86, MPW1PW91,PBE1PBE and SVWN. Our calculation showed that for each individual species,the calculated properties were quite sensitive to the method used. We hope it will be helpful for the calculation about 5d transition metal complexes.%采用B3LYP，BLYP，B3PW91，MPW1PW91，BP86，B3P86，SVWN，PBE1PBE和BPW91九种密度泛函方法，系统地研究了除镧系元素以外的第三过渡系金属单氧化物及其正负离子的键长、频率、电离能、电子亲和势及解离能。结果表明，计算方法与每种元素形成的系列单氧化物及其正负离子性质之间存在十分敏感的关联。本论文的工作对与第三过渡系金属元素相关的理论研究选取合理有效的密度泛函方法有一定的帮助。