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

✍ Scribed by Ning, Xi-Jing; Qin, Qi-Zong

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 169 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19990430)20:6<623::aid-jcc8>3.0.co;2-j

✦ Synopsis

A technique of time reversal is used to simulate the trapping-site structure of O isolated in an argon matrix. It is found that the most probable 3 trapping site is single substitutional. The UV photodissociation of O in Ar 3 matrices is simulated by molecular dynamics. It is shown that the photolysis channels of O in the single trapping site are seriously hindered by the matrix 3 cage. The photolysis quantum yield obtained via our simulations is in agreement with corresponding measurements.