CN（n＝0，1）＋D_2→DCN＋D振动选态反应研究  

STATE-SELECTED REACTION STUDIES ON CN(n=0, 1) + D_2→DCN + D

作　　者：曹晓燕[1] 李宗和[1] 刘若庄[1] 

机构地区：[1]北京师范大学化学系

出　　处：《北京师范大学学报（自然科学版）》1995年第2期242-246,共5页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金

摘　　要：用从头算方法获得了ＣＮ＋Ｄ_２反应的内禀反应坐标（ＩＲＣ），沿着ＩＲＣ，计算了各简正模所对应的频率以及沿ＩＲＣ运动与垂直于ＩＲＣ运动的简正模之间的偶合常数，根据传统过渡态、变分过渡态理论计算了ＣＮ振动模式量子数为０，１时反应的速率常数，得到了和实验相一致的结果。Based on ab initio methods with gradient technique, the intrinsic reaction coordinate(IRC)of the reaction CN+D_2→D+DCN is traced by using numerical method.Along the IRC,the coupling constants between the IRC and vibrations orthogonal to it,and the vibrational frequencies are investigated. The theoretical rate constants in the conventional transition-state theory and variational transition-state theory for vibrationally excited reactants n(CN)= 1 or n(CN)=0 are calculated.They are in good agreement with experimental results.

关 键 词：氰基 内禀反应坐标 反应速率常数 选态反应 振动 

分 类 号：O613.61[理学—无机化学] O641.121[理学—化学]