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

Janusz Cukras, Piero Decleva, Sonia Coriani

Research output: Contribution to journalJournal article

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 species. (C) 2014 AIP Publishing LLC.
Original languageEnglish
Article number174315
JournalJournal of Chemical Physics
Volume141
Issue number17
Number of pages12
ISSN0021-9606
DOIs
Publication statusPublished - 2014
Externally publishedYes

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