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

Journal Article · Fri Nov 07 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4900545· OSTI ID:22415319

Cukras, Janusz; Decleva, Piero; Coriani, Sonia ^[1]

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1. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127, Trieste (Italy)

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.

• OSTI ID: 22415319
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANIONS
CROSS SECTIONS
EXCITATION
ITERATIVE METHODS
PHOTOIONIZATION
SIMULATION
SPECTRA