Classical molecular dynamics calculations have been applied to the study of the recombination reaction of photodissociated radical species. Within a simplified reaction scheme it has been possible to get qualitative information about the influence of the environment. A comparison has been made between reactions in a liquid solvent and in a complex structured environment, such as a microporous silicate. Marked differences in the recombination yield and in the energy relaxation mechanism have been observed.
A Classical molecular dynamics study of recombination reactions in a microporous solid / Demontis, Pierfranco; Delogu, Francesco; Tilocca, Antonio; Suffritti, Giuseppe Baldovino. - 109:7(1998), pp. 2865-2873. [10.1063/1.476840]
A Classical molecular dynamics study of recombination reactions in a microporous solid
Demontis, Pierfranco;Delogu, Francesco;Suffritti, Giuseppe Baldovino
1998-01-01
Abstract
Classical molecular dynamics calculations have been applied to the study of the recombination reaction of photodissociated radical species. Within a simplified reaction scheme it has been possible to get qualitative information about the influence of the environment. A comparison has been made between reactions in a liquid solvent and in a complex structured environment, such as a microporous silicate. Marked differences in the recombination yield and in the energy relaxation mechanism have been observed.| File | Dimensione | Formato | |
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