计算机辅助BEBO法估算化学动力学数据

COMPUTER AIDED BEBO METHOD TO ESTIMATE CHEMICAL KINETICS DATA

本文对键能键级（即ＢＥＢＯ）法进行了改进，使其估算结果更加准确，通过对近百个氢取代反应活化能的估算，标准偏差由原来的６．９２ＫＪ／ｍｏｌ减小为５．７３ＫＪ／ｍｏｌ，并利用Ｃ语言使其程序化，该程序具有直观、快速、易于掌握的特点，不但能给出一般的动力学数据，同时还给出反应的最低能径图．

A modified Bond-Energy-Bond-Order(BEBO) method for estimating chemical kinetics data is presented. It can give more accurate kinetics data than that of the original. In addiation, a program based on the modified BEBO method is written in C language for IBM-PC. The program can not only supply the kinetics data, but can generate the lowest energy reaction profile figure also.