Abstract:Dissociative electron attachment, that is, the cleavage of chemical bonds induced by lowenergy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment. We present here a new computational development for simulating the dynamics of temporary anions on complexvalued potential energy surfaces. The imaginary part of these surfaces describes electron loss, whereas the gradient of the real part represents the force on the nuclei.… Show more
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