Theoretical study of collision-induced dissociation cross-sections for the reactions X + H_2 (X = O(~3P), Cl, and F)

摘要

The collision-induced dissociation (CID) cross-sections for the reactions X + H_2 (X is O(~3P), F, and Cl) have been calculated using the QCT method. The goal of this work is to understand the trends of the CID cross-sections. The CID cross-sections are different at any given relative collision energy for the three systems. This result is due to the differences of the potential energy surfaces and the sizes of the incoming atom for the three systems. However, the ratios of the CID cross-sections to the total cross-sections (reaction plus CID cross-sections) are the same at a given relative collision energy for the three systems. We conclude that this is due to the fact that at high collision energies the internal energy distributions of the products for the three systems are the same on the scale of the dissociation energy of the products at given relative collision energy. This theory should be useful for experiments using a mass spectrometer.