Dissociative Electron Attachment to C$_2$HCl
ORAL
Abstract
Studies of dissociative electron attachment (DEA) to acetylene have shown a dramatic effect as a function of bending the molecule. We have begun an investigation of such multidimensional effect on mono-chloro substitute of hydrocarbons. This work concentrates on chloroacetylene. We study the system in limited dimensionality (\textit{i.e.} as a diatomic) and then contrast this with multidemension studies. We perform electron scattering calculations using the complex Kohn variational method to determine the resonance parameters of this system. The results show a two low lying resonance state of $\Sigma$ and $\Pi$ symmetry. Resonant potential energy surfaces are then constructed as a function of the Cl--C and C--C internuclear distances as well as the Cl--C angle. Stretching the C--H distance does not significantly the position and shape of the resonance states, thus the problem is reduced to 3 active degrees of freedom and the DEA dynamics can be study. The time dependent wave packet method is used to solve the one dimension problem and the Multi-Configuration Time-Dependant Hartree method is used for wavepacket propagation on the computed resonant potential energy surfaces in three-dimension. We discuss the mechanisms leading to dissociation into the product channels and report the computed DEA cross sections.
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Authors
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V. Ngassam
Department of Applied Science, University of California Davis
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A.E. Orel
Department of Applied Science, University of California Davis, University of California, Davis