Ni_2分子结构和分子轨道密度(DMO)的成键贡献

Molecular structures and the contribution of DMO to chemical bonding for Ni_2

用密度泛函 (B3P86 /6 - 311g )方法研究了Ni2 分子结构和势能函数。结果表明基态Ni2 为5Πg,平衡间距为Re=0 .2 2 3196nm ,离解能为 1.85 116eV。定义了分子轨道密度 (DMO ,densityofmolecularorbital)并研究了镍双原子分子的s ,p ,d ,f的DMO对成键的贡献 ,为进一步研究金属的态密度提供了有益的参考价值。

Molecular structures and molecular potential energy function for diatomic Ni_2 were studied in DFT(B3P86) level with basis set 6-311g*. Results show that the ground state for the diatomic Ni_2 molecule is X^5Π_g , the equilibrium distance Re is 0.223 196 nm and the dissociation energy is D_e =1.851 16 eV. Moreover, the definition of the density of molecular orbitals (DMO, density of molecular orbital) are presented firstly, and the s, p, d and f kinds of DMO contributions to the chemical bonding of the diatomic Ni_2 molecule have been calculated. The results are of great importance to further researching of the DOS (density of states) of the corresponding metal.