Molecular dynamics simulation of O3 photolysis by ultraviolet light in solid argon

被引：0
|
作者：
Ning, XJ [1 ]
Qin, QZ [1 ]
机构：
[1] Fudan Univ, Laser Chem Inst, Shanghai 200433, Peoples R China
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1999年 / 20卷 / 06期
关键词：
molecular dynamics; matrix isolation; ozone; photolysis;
D O I：
10.1002/(SICI)1096-987X(19990430)20:6<623::AID-JCC8>3.0.CO;2-J
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A technique of time reversal is used to simulate the trapping-site structure of O-3 isolated in an argon matrix. It is found that the most probable trapping site is single substitutional. The UV photodissociation of O-3 in Ar matrices is simulated by molecular dynamics. It is shown that the photolysis channels of O-3 in the single trapping site are seriously hindered by the matrix cage. The photolysis quantum yield obtained via our simulations is in agreement with corresponding measurements. (C) 1999 John Wiley & Sons, Inc.
引用
收藏
页码：623 / 628
页数：6
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