摘要
对键能键级（即ＢＥＢＯ）法进行了隧道效应修正，使其估算结果更加准确（通过对４２个氢取代反应活化能的估算发现，标准偏差由原来的９．６３ｋＪ／ｍｏｌ减小为６．３０ｋＪ／ｍｏｌ）；并在此基础上，对某些含有强极性分子参加的反应作了进一步的修正。
A tunnel corrected Bond Energy Bond Order (BEBO) method for estimating chemical kinetics data is presented. It can give more accurate kinetic data than the original one (for the 42 reactions considered in this paper, the satndard deviation is 6.30kJ/mol for present work while the orignal BEBO method is 9.63 kJ/mol). In addition, a further corrected method is put forward for the reactions containing strong polar molecules like CF 3 , CCl 3 and HCl etc., and a satisfied result is obtained in this way.
基金
国家自然科学基金
