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Benda, Zsuzsanna; Jagau, Thomas-C. (2018): Understanding Processes Following Resonant Electron Attachment: Minimum-Energy Crossing Points between Anionic and Neutral Potential Energy Surfaces. In: Journal of Chemical Theory and Computation, Vol. 14, No. 8: pp. 4216-4223
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Abstract

The equation-of-motion coupled-cluster singles and doubles (EOMCCSD) method with and without a complex absorbing potential (CAP) is applied for the study of the complex potential energy surfaces (CPES) of temporary anions and their parent neutral molecules. Crossings between the anionic state and the neutral state can be connected to the emission of nearly zero-energy electrons, which is demonstrated by the examples of acrylonitrile and methacrylonitrile. We show that the location of the minimum-energy crossing point (MECP) relative to the equilibrium structures of the neutral molecule and the anion can explain experimentally observed peaks on the threshold line of two-dimensional electron energy loss spectra. The location and energy of the MECP is also crucial in dissociative electron attachment as we illustrate for chloro-substituted ethylenes. It is demonstrated that both the metastable region of the anionic CPES and the crossing with the neutral PES need to be considered to explain trends in the chloride ion formation cross sections of dichloroethylenes.