TY - JOUR
T1 - Completely ℒ2 Golden Rule method for resonance energies and widths
AU - Tucker, Susan C.
AU - Truhlar, Donald G.
PY - 1987
Y1 - 1987
N2 - 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.
AB - 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.
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U2 - 10.1063/1.452462
DO - 10.1063/1.452462
M3 - Article
AN - SCOPUS:36549103899
SN - 0021-9606
VL - 86
SP - 6251
EP - 6257
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 11
ER -