Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation

Author:

Oliveira A. P.12,Jalbert Ginette2ORCID,Rocha A. B.1ORCID

Affiliation:

1. Universidade Federal do Rio de Janeiro, UFRJ, Instituto de Química, Av. Athos da Silveira Ramos, 149, Rio de Janeiro - RJ 21941-909, Brazil

2. Universidade Federal do Rio de Janeiro, UFRJ, Instituto de Física, Av. Athos da Silveira Ramos, 149, Rio de Janeiro - RJ 21941-909, Brazil

Abstract

A method to calculate the autoionization width from a discretized pseudo-spectrum is proposed. This method relies on an analytic continuation of Green’s function within the Fano–Feshbach formalism. The pseudo-spectrum is obtained at the multireference configuration interaction level in a square-integrable basis set, commonly found in quantum chemistry software. Few states around the desired resonance are needed to perform the analytic continuation. This method was applied to atomic (He and Ne) and molecular (HF and benzene) systems, and the results for the autoionization width show good agreement with the available theoretical and experimental values.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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