文章采用九种密度泛函方法系统地研究了第二过渡周期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.
Bond distances, vibrational frequencies, dissociation energies, ionization potentials and electron affinities of 4 d transition metal monoxides and their positively and negatively charged ions were studied by use of density functional methods.