Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (Angewandte Chemie International Edition, (2019), 58, 36, (12332-12338), 10.1002/anie.201904609)

Donald G. Truhlar, Philippe C. Hiberty, Sason Shaik, Mark S. Gordon, David Danovich

Research output: Contribution to journalComment/debate

Abstract

In this Communication on page 12336, the third sentence in Chapter 3, “Because this function has the same dimension and functional dependence as an orbital, it is often called a ‘Dyson orbital’ and is expressed as the generalized overlap[13,39,40] displayed in Equation (2)”, should be replaced by “Because this function has the same dimension and functional dependence as an orbital, it can be approximated (by the same assumptions as used to get Koopmans’ theorem) by a properly normalized ‘Dyson orbital’, which can be expressed as the generalized overlap[13,39,40] displayed in Equation (2)”. This correction does not change any other discussion or any of the conclusions in this manuscript, including the main conclusion that a correct theoretical treatment of experiments involving an ejected electron does not depend on what orbitals are used to describe the initial state. The authors are grateful to Vincent Ortiz, Ernest Davidson, and Joseph Murdoch for helpful correspondence.

Original languageEnglish (US)
Pages (from-to)12574
Number of pages1
JournalAngewandte Chemie - International Edition
Volume59
Issue number31
DOIs
StatePublished - Jul 27 2020

PubMed: MeSH publication types

  • Journal Article
  • Published Erratum

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