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通过MELD程序MP2-OPT2方法在6-311++G（d）及6-311++G（3df,3pd）基组下对KX（X=OH,NC）体系对内对间电子相关能的计算结果和分析,并根据KX（X=OH,NC）分子中K和X组分的内层电子对相关能和内层电子相关效应的传递性,定义并且计算了Kδ+和Xδ-对KX分子体系的电子相关能贡献.基于K+,X-和KX（X=OH,NC）的对相关能的比较结果,提出了利用其组成金属离子和负离子基团的电子相关能之和来计算多原子强离子键分子体系电子相关能的简单计算方法,此方法对Gaussian98程序MP2（full）/6-311++G（d）水平下M聚体系（KOH）2和（KNC）2的电子相关能的近似计算结果误差很小,应用此“化整为零”的方案计算大分子离子键体系电子相关能既可以基本达到化学计算要求的精度又能节约大量的计算工作量.
The intra-pair electron-related energy of KX (X = OH, NC) system was determined by the MPD-OPT2 method of MELD program under 6-311 ++ G (d) and 6-311 ++ G (3df, 3pd) The results of Kδ (X = OH, NC) and Kδ (X = OH, NC) were calculated and calculated based on the transmissibility of the inner electrons of the K and X components in the KX (X = OH, NC) Based on the comparison of the correlation energies of K +, X- and KX (X = OH, NC), we propose to use the sum of the electronic correlation energies of the metal ions and the anion groups of the metal ions to calculate the multi A simple method for calculating the electron correlation energy of atomic strong ionic bond molecular system is proposed. This method relates the electronic correlation between K polyhedron (KOH) 2 and (KNC) 2 at the level of MP2 (full) / 6-311 ++ G (d) The error of approximation of the energy can be very small. Applying this scheme of “zeroing” can not only achieve the required stoichiometric accuracy but also save a large amount of computational effort.