We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H−, Li−, Na−, F−, Cl−, and OH−. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species
A coupled-cluster study of photodetachment cross sections of closed-shell anions
CUKRAS, JANUSZ WIKTOR;DECLEVA, PIETRO;CORIANI, Sonia
2014-01-01
Abstract
We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H−, Li−, Na−, F−, Cl−, and OH−. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral speciesFile in questo prodotto:
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