Molecules can possess valence and non-valence bound anions. Examples of the former are the ground state anions of anthracene and tetracyanoethylene. The latter are systems in which long-range electrostatic and correlation effects are responsible for the electron binding, such as the well-known examples of dipole-bound anions and non-valence correlation-bound (NVCB) anions. It is also well known that molecules can possess temporary anion (TA) states, or resonances which lie energetically above the ground state neutral, and, thus, are subject to electron detachment. The low-energy TA states, that are generally the most important in chemistry, result from electron capture into low-energy valence orbitals, and which are also referred to as shape resonances. Examples include the ground state anions of N2 and benzene. There remains the intriguing question as to whether molecules can also possess non-valence TA shape resonances. The existence of such a state is demonstrated in the (H2O)4 cluster system. The energy and lifetime of the TA state is explored as a function of the separation of the tetramer into two dimers (keeping all other geometrical parameters fixed) and is found to be bound for large separations and temporary for smaller separations of the dimer units.

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

2019 Spring National Meeting

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