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

页码：623 / 628

页数：6

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