【摘要】 依据EET理论对金属镍的电子结构进行了计算,确定了镍原子共价电子总数∑nc:6.372 3,单键半距R13(l)=0.115 58,理论键矩DnA/nm=0.247 95,最强键的共价电子数n1A3=0.525 07等重要参数;又依据BLD法和键能确定了镍原子可能存在的杂阶状态.Ni在甲种杂化中的σNi:A13最稳定,其ΔDnα/nm=0.001 0为多种原子组态中ΔDnα/nm最小的状态,nA键能EA=48.013 3 kJ/mol最强,所以σNi:A13中的nA为Ni的相结构因子,n1A3=0.525 07即为Ni结构单元中的nA值.更多还原

【Abstract】 Based on the EET theory,the valence electron structure of Ni is calculated.The parameters of Ni such as the total number of shared electrons nc:6.372 3,half of single bond length distanceR13(l)=0.115 58nm,theoretical bond length distance DnA=0.247 95nm and the number of shared electrons localized on the most strength bond n13A=0.525 07 on are determined.At the same time,according to the BLD method and the bond energy,the most possible atomic configuration is determined.Among the first kind of hybrid state,the 13th hybrid state σNi:A13 is the most stability state.The bond length distance difference ΔDnα=0.001 0 of it is minimum and the bond energy of A bond EA=48.013 3kJ/mol is the strongest.So the number of shared electrons of A bond nA is defined as the phase structure factor of Ni metal and n13A=0.525 07.更多还原