原子与分子物理学报, 2004, 21 (1): 49, 网络出版: 2006-06-11
Ni2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 Ni2
摘要
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5Ⅱg，平衡间距为Re=0．223196nm，离解能为1．85116eV。定义了分子轨道密度(DMO，density of molecular orbital)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。
Abstract
MMolecular structures and molecular potential energy function for diatomic Ni2 were studied in DFT(B3P86) level with basis set 6-311g*. Results show that the ground state for the diatomic Ni2 molecule is X~5Πg , 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 Ni2 molecule have been calculated. The results are of great importance to further researching of the DOS (density of states) of the corresponding metal.
郑少涛, 蒙大桥, 高涛, 朱正和, 蒋刚, 王红艳. Ni2分子结构和分子轨道密度（DMO）的成键贡献[J]. 原子与分子物理学报, 2004, 21(1): 49. 郑少涛, 蒙大桥, 高涛, 朱正和, 蒋刚, 王红艳. Molecular structures and the contribution of DMO to chemical bonding for Ni2[J]. Journal of Atomic and Molecular Physics, 2004, 21(1): 49.
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