Completely ℒ2 Golden Rule method for resonance energies and widths

Susan C. Tucker, Donald G. Truhlar

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

We have calculated the resonance energies and widths for both one-dimensional scattering resonances and a two-dimensional model of van der Waals molecule predissociation by a general method involving only Hamiltonian and overlap integrals in a single square-integrable basis set containing a scale parameter. We use a stabilization method with a compactness criterion to find the resonance energies and a generalization of the Golden Rule formalism of Macías and Riera to calculate the widths. The results are compared to accurate resonance energies and widths obtained by Breit-Wigner fits. For the final method, as applied to four cases, the errors in the resonance energies are 10-3%, 0.8%, 0.5%, and 0.03%, and the errors in the widths are 2%, 3%, 6%, and 11%, respectively. The new method has particular advantages over the analytic continuation of stabilization graphs when the density of states is high.

Original languageEnglish (US)
Pages (from-to)6251-6257
Number of pages7
JournalThe Journal of chemical physics
Volume86
Issue number11
DOIs
StatePublished - 1987

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