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应用ABEEMσπ/MM方法计算烷烃Cn H2n+2(n=1~14)的总能量,以从头算(MP2/6-311+G(d,p))的结果为依据,拟合了不同类型原子的价态能量参数.通过这些参数又计算了环烷烃Cn H2n(n=6~12)、烯烃Cn H2n(n=2~8)和一元醇Cn H2n+1OH(n=1~8)体系的总能量,将结果与从头算(MP2/6-311+G(d,p))方法相比,绝对偏差均小于27.878 9kJ/mol,相对偏差均小于3.874 4×10-5,环烷烃、烯烃、醇的均方根偏差分别为5.581 1,10.255 6,7.921 9kJ/mol;相对均方根偏差分别为0.327 3,0.910 9,0.565 0,线性相关系数全部达到1.000 0.由此可见,ABEEMσπ/MM方法计算的分子能量与从头算(MP2/6-311++G(d,p))相比具有很好的一致性,验证了我们所拟合的参数的合理性和可转移性,而且计算速度很快.
The total energy of alkane Cn H2n + 2 (n = 1 ~ 14) was calculated by ABEEMσπ / MM method. Based on the results of ab initio (MP2 / 6-311 + G (d, p)), different types of atoms (N = 2-12), Cn H2n (n = 2-8) and monohydric alcohols Cn H2n + 1OH (n = 1-8) were calculated by these parameters. The results show that the absolute deviations are less than 27.878 9kJ / mol and the relative deviations are less than 3.874 4 × 10-5, respectively. Compared with the ab initio method (MP2 / 6-311 + G (d, p) , The root mean square deviation of alcohols were 5.581 1,10.255 6,7.921 9kJ / mol respectively, the relative root mean square deviations were 0.327 3,0.910 9,0.565 0 respectively, and the linear correlation coefficients all reached 1.000 0. It can be seen that ABEEMσπ / The calculated molecular energies of the MM method are in good agreement with ab initio calculations (MP2 / 6-311 ++ G (d, p)), validating the rationality and transferability of the parameters we fit and Calculation speed is fast.