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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. Q 1999 John Wiley & Sons, Inc. J Comput Chem 20: 623]628, 1999

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