When molecules bind excess electrons via short-range interactions they form valence anions. Less commonly known are anions that are formed by electron capture into diffuse non-valence orbitals. These non-valence anions are bound by long-range electrostatic and correlation interactions. We refer to the anions for which correlation interactions are essential for the binding of the excess electron as non-valence correlation-bound (NVCB) anions. There is another class of anions called temporary anions, which lie energetically above the ground state of the neutral and which are subject to electron autodetachment. We used a (H2O)4 model previously to illustrate how an electrostatically bound anion state evolves into an NVCB anion state. In the present work, we use this model to demonstrate the existence of a non-valence temporary anion shape resonance. We refer to the resonance as shape resonance because the excess electron is temporarily trapped by the angular momentum barrier in the effective radial potential. We study non-valence anion states of Ag and B2u symmetry. The B2u anion is bound at large separation of the two dimers in the model, but is unbound at short dimer separations. The stabilization method is used to establish that at distances at which it is unbound the B2u anion is manifested as a shape resonance.

Prediction of a non-valence temporary anion shape resonance for a model (H2O)4 system

2019 Spring National Meeting

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