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Electron-initiated chemistry in polyatomic molecules

TitleElectron-initiated chemistry in polyatomic molecules
Publication TypeThesis
Year of Publication2006
AuthorsTonzani, S

We develop techniques to describe theoretically the process of electron collision with a polyatomic molecule and the interplay of many degrees of freedom in the evolution of the complex. In particular, we characterize resonant processes involving large molecules, believed to be important in radiation damage to nucleic acids. We also examine the electronic resonances in the DNA and RNA bases, and in the backbone constituents. Dissociative recombination reactions, in which a polyatomic ion recombines with an electron and quickly dissociates, are also considered. We elaborate a framework to describe the reaction mechanism and the role of the Rydberg states in the recombination, show results for HCO+ and compare them with experimental data in order to resolve some of the existing controversies for this reaction.