Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride

Ludwik Adamowicz, Rodney J. Bartlett

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Abstract

The classic problem of the dissociation energy of FH and the electron affinity of F have been studied using our recent proposed numerical orbital coupled-cluster (CC) method. With 105 orbitals, 96.6% of the correlation energy of FH is obtained, and exact agreement with the experimental dissociation energy. Similarly, the electron affinity of F is found to be 3.37 eV compared to an experimental value of 3.399 eV.

Original languageEnglish (US)
Pages (from-to)6837-6839
Number of pages3
JournalThe Journal of Chemical Physics
Volume84
Issue number12
Publication statusPublished - 1986
Externally publishedYes

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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