A Fresh Look at the Role of the Coupling of a Discrete State with a Pseudocontinuum State in the Stabilization Method for Characterizing Metastable States
JOURNAL OF PHYSICAL CHEMISTRY LETTERS(2021)
Abstract
The stabilization method is widely used to theoretically characterize temporary anions and other systems displaying resonances. In this approach, information about a metastable state is encoded in the interaction of a diabatic discrete state and discretized continuum solutions, the energy of which are varied by scaling the extent of the basis set. In this work, we identify the aspects of the coupling between the discrete state and the discretized continuum states that encode information about the existence of complex stationary points and, hence, complex resonance energies in stabilization graphs. This allows us to design a simple two-level model for extracting complex resonance energies from stabilization graphs. The resulting model is applied to the (2)Pi(g) anion state of N-2.
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Key words
metastable states,pseudocontinuum state,discrete state,stabilization method
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