Open‐shell coupled‐cluster method: Electron affinities of Li and Na

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Abstract

The open‐shell coupled‐cluster method and the diagrams needed for its implementation are described. The method is applied to the electron affinities of Li and Na, which are calculated in two ways: as the ionization potential of the anions or as the energy of adding the second electron to the cations. The two schemes give essentially the same results, in very good agreement (<0.02 eV) with experiment. Three‐body effects are negligible.

Original languageEnglish
Pages (from-to)448-453
Number of pages6
JournalJournal of Computational Chemistry
Volume8
Issue number4
DOIs
StatePublished - Jun 1987

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