Abstract

An exactly soluble model of two diabatic electronic states interacting through a coupling of strength V is used to generate data for testing the rational fraction analytic continuation technique for determining the energies and widths of metastable states of anions. By making analytical connections between the coefficients in the rational fraction and the parameters of the model, we are able to suggest how to choose the orders of the polynomials and the range of the scaling parameter, Z, within which to compute the energies for a given precision. This analysis also allows us to specify the range of Z-values to use in constructing the rational fraction in a manner that allows determination of all parameters of the model for a given precision. The constraint on the Z-value ranges can be used as a guide for constructing rational fractions of data obtained in electronic structure calculations on actual resonance states.

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