Coupled Cluster Study of Photoionization and Photodetachment Cross Sections

Bruno Nunes Cabral Tenorio, Marco Antonio Chaer Nascimento, Sonia Coriani, Alexandre Braga Rocha

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

To simulate photoionization and photodetachment cross sections, as well as polarizability dispersion profiles below the ionization threshold, a discretized (pseudo)-spectrum stretching over the entire frequency region (including the continuum) obtained from an asymmetric Lanczos algorithm at the coupled cluster singles and doubles level is used to reconstruct the complex dipole polarizability, on which an analytic continuation procedure is then applied. Through a suitable selection of points in the complex plane, which we have shown can be quite general, we were able to perform an analytical continuation procedure. Results are reported for atoms He and Ne, molecules H-2, N-2, CH4, H2CO, C2H2, CO2, CO, H2O, NH3, and SO2, and anions H-, F-, OH-, and NH2-. The method employed has proved to work well with a rather small Lanczos chain length as well as with medium-sized correlation consistent basis sets supplemented with a limited number of continuum-like Gaussian functions. Such features suggest the applicability of the method to larger systems.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume12
Issue number9
Pages (from-to)4440-4459
Number of pages20
ISSN1549-9618
DOIs
Publication statusPublished - 2016
Externally publishedYes

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