Reaction and dissociation mechanism control:: the H2+H2 system

被引:8
作者
Ceballos, A [1 ]
Garcia, E
Laganà, A
机构
[1] Univ Salamanca, Dept Quim Fis, E-37008 Salamanca, Spain
[2] Univ Basque Country, Dept Quim Fis, Vitoria 01006, Spain
[3] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy
关键词
D O I
10.1039/b205377b
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Extensive quasiclassical calculations have been performed in order to obtain a priori estimates of the reaction and dissociation rate coefficients of the H-2+H-2 system and its isotopic variants. To understand the nature of the dissociation process and the mechanisms controlling it we have also calculated its state specific cross sections and probabilities in full and reduced dimension. A graphical inspection of the trajectories leading to dissociation has evidenced a gradual evolution of the dissociation mechanism from recoil to insertion.
引用
收藏
页码:5007 / 5013
页数:7
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