摘要
用MINDO/3,MNDO和AMI三种SCF-MO方法,在全优化分子几何构型的基础上,系统地计算研究了32个硝酸酯化合物的生成热.与实验值相比,MNDO计算结果偏大很多;MINDO/3计算值与凝聚相实验值符合较好,由于克服了MNDO法过高地估算原子之间Van der Waals核排斥能的缺点,AM法给出了较满意的结果:与七个气态实验值之间存在良好的线性关系(相关系数为0.992),其间的平均绝对差值和平均差值分别只有10.28和-101kJ/mol.
The three SCF-MO methods of MINDO / 3, MNDO and AMI were employed to calculate systematically the heats of formation for 32 compounds of nitric acid esters at their optimized molecular geometries. Comparing with experimental values, the MNDO calculated results are much larger, and the MINDO / 3 calculated results are better compared to available observed data in condensed phase. Owing to overcoming MNDO's shortcoming, which the repulsive van der waals energy among atoms was overestimated, the AM I calculations get very satisfied results: there is good linear relationship between AMI calculation results and observed data in gas phase for 7 title compounds, the linear correlation coefficient equals to 0.992. The average absolute difference and the average difference between them are only 10.28 and -1.0lkJ/ mol, respectively.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1994年第8期750-754,共5页
Acta Chimica Sinica
