WAVE-PACKET CALCULATIONS ON ION-MOLECULE REACTIONS

被引：40

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

页码：247 / 260

页数：14

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