MIXED QUANTUM/CLASSICAL APPROACH TO PHOTODISSOCIATION OF $H_{2}O$ AND $Ar - H_{2}O$
Loading...
Date
2003
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Recently, experimental studies of the vibrationally mediated photodissociation of $H_{2}O$ in $Ar - H_{2}O$ van der Waal complexes have been reported. In these studies, the OH rotational distributions were measured and compared with the ones that resulted from the photodissociation of $H_{2}O$ at the same photolysis $wavelengths.^{a}$ Much warmer OH rotational distributions were obtained from photolysis of the $Ar - H_{2}O$ clusters. In order to understand the physical origins of these results we have simulated the photodissociation of $H_{2}O$ and $Ar - H_{2}O$ using a multiple configuration mixed quantum/classical approach. By comparing the rotational distribution of the OH products that are obtained from photodissociation of the complexed and uncomplexed water molecules, we find that the Ar atom has a strong effect on the rotational distribution of the OH fragment in intracluster collisions. The simulations provide insights to the dynamics of photodissociation in clusters.
Description
$^{a}$Votava, O.; Plusquellic, D. F.; Myers, T. L.; Nesbitt, D. J. J. Chem. Phys. 112, 7449 (2002).
Author Institution: Department of Chemistry, The Ohio State University
Author Institution: Department of Chemistry, The Ohio State University