A Systematic Study of the Ionization Potentials and Electron, Proton, Hydrogen, and Hydride Affinities of On n Molecules and Ions

Roy E. Kari, Imre G. Csizmadia

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Ab initio LCAO-MO-SCF computations with large Gaussian basis sets have been performed on oxygen hydrides with one to three hydrogen atoms. Both the bond lengths (r) and bond angles (Ø) were varied to produce energy surfaces E(r,Ø). The resulting energies were used to determine ionization potentials and electron, proton, hydrogen, and hydride affinities.

Original languageEnglish
Pages (from-to)4539-4545
Number of pages7
JournalJournal of the American Chemical Society
Volume99
Issue number14
DOIs
Publication statusPublished - Jan 1 1977

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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