包括隧道效应和曲率校正的单分子热反应速率常数的计算程序

TUNNELING AND CURVATURE CORRECTION INCLUDED COMPUTER PROGRAM ON THE THERMAL RATE CONSTANTS FOR UNIMOLECULAR REACTIONS

介绍了一个包括隧道效应和曲率校正的单分子热反应速率常数的计算程序,该程序以微正则速率常数为基础,通过积分的方法求得热速率常数。同时考虑量子力学隧道校正和垂直于反应途径(IRC)的振动与沿IRC的运动之间的耦合作用(曲率校正)。通过对氟代乙炔氢迁移反应和二氟代乙炔氟迁移反应的速率常数研究,得到的结果与国际通用程序POLYRATE得到的结果相一致,数据吻合较好,且可以节省较多的计算量。

A comput program including tunneling effect and curvature correction on the thermal rate constants for unimolecular reactions has been introduced. This program, which is based on the microcanonical rate constants and include the quantum mechanic tunneling and curvature correction, can calculate the thermal rate constants for unimolecular reactions with integration method. The hydrogen transfer reaction of HCCF and the fluoro transfer reaction of FCCF are taken as examples, and it is seen that the results obtained by this program are in good accordance with the date obtained by the world-wide used program POLYRATE, and our program can relatively save much computational time.