WAVE-PACKET CALCULATIONS ON ION-MOLECULE REACTIONS

被引：39
|
作者：
MARKOVIC, N [1 ]
BILLING, GD [1 ]
机构：
[1] UNIV COPENHAGEN,HC ORSTED INST,DEPT CHEM,DK-2100 COPENHAGEN O,DENMARK
来源：
CHEMICAL PHYSICS | 1995年 / 191卷 / 1-3期
关键词：
D O I：
10.1016/0301-0104(94)00354-D
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：
The full three-dimensional quantum problem of a reactive non-adiabatic collision involving three diabatic surfaces is solved using a wavepacket propagation technique for the D+ + H-2 system. A comparison with results obtained using the trajectory surface hopping method shows qualitative agreement as far as the branching ratios are concerned but not for the vibrationally resolved probabilities.
引用
收藏
页码：247 / 260
页数：14
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