H atom transfer of collinear OH…O system  

作　　者：吴韬 陈先阳 彭建波 居冠之 

机构地区：[1]State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Department of Chemistry, Nanjing university, Nanjing , Jiangsu 210093 , China [2]State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Department of Chemistry, Nanjing university, Nanjing , Jiangsu 210093 , China State Key Laboratory of Crystal Material, Shandong University, Jinan, Shandong 250100, China

出　　处：《Chinese Journal of Chemistry》2000年第3期303-308,共0页中国化学（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (No. 29873023).

摘　　要：A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R-matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too.A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R-matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too.

关 键 词：OH + O  H atom transfer state to state probability LIFETIME isotope effect 

分 类 号：O641.1[理学—物理化学]