Computer modeling stabilization energy transfer

Photon absorption provides another route for obtaining specific rate constants from highly excited molecules. Making some assumptions about collisional energy transfer, one may use the collision frequency as a clock in the measurement of the competition between photoreaction and collisional stabilization. Alternatively, one may make some model calculations for the specific rate constants for photoreaction and for collisional energy transfer. From these one may compute experimental quantities like photolysis quantum yields as a function of pressure and test them for consistency with experiments. This procedure has been used in a detailed study of NO2 photolysis at wavelengths between 313 and 416 nm (predissociation threshold at 397.9nm) and N2 pressures between 0 and 1000atm. The... 

In 1976 Leban et used this approach to study the interaction of a platinum electrode with several particles, among them the water molecule and halide ions. The cluster used was taken to be a model of the Pt( 111) surface and contained only five platinum atoms. In this work the iterative extended Huckel molecular orbital (lEHT) method was used. The stability of the adsorption of the water molecule and of the ions was tested by computing the charge transfer to the cluster and the total energy of the system for various positions of the adsorbate on the surface. 

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