H_2O+H→OH+H_2反应的理论研究  

THEORETICAL STUDIES OF REACTION H_2O+H→OH+H_2

作　　者：许贤忠[1] 李宗和[1] 马思渝[1] 刘若庄[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》1997年第4期513-516,共4页Journal of Beijing Normal University(Natural Science)

基　　金：国家教委博士点基金!9562715

摘　　要：对H2O＋H→OH＋H2反应，用从头算方法（UMP4／6－31G**）作了IRC解析，计算活化能与实验值相符．在沿IRC动态学分析的基础上，用传统过渡态理论、变分过渡态理论及相应隧道效应校正计算反应速率常数，获得了与实验值一致的结果．The reaction path of the reaction H2O+H→OH+H2 was traced with Fukuis theory of intrinsic reaction coordinate by using ah initio MO method (at UMP4/6-31G** level)with energy gradient technique. On this basis, the dynamic properties along the reaction path were investigated by reaction path Ham iltonian theory. Then the rate constants of this reaction at different temperature were calculated by conventional and variational transition theory with tunneling correction. The theoretically calculated rate constants are in good agreement with experimental results, this shows that the title reation is an elementary reaction.

关 键 词：内禀反应坐标 反应速率常数 水 氢 从头算法 

分 类 号：O643.12[理学—物理化学]