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Title: A coupled-cluster study of photodetachment cross sections of closed-shell anions

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{sup −}, Li{sup −}, Na{sup −}, F{sup −}, Cl{sup −}, and OH{sup −}. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.
Authors:
; ;  [1]
  1. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127, Trieste (Italy)
Publication Date:
OSTI Identifier:
22415319
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; CROSS SECTIONS; EXCITATION; ITERATIVE METHODS; PHOTOIONIZATION; SIMULATION; SPECTRA