Theory of lone pairs. IV. Molecular ion hole states of ten‐electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations

C. Kozmutza, E. Kapuy, M. A. Robb, R. Daudel, I. G. Csizmadia

Research output: Article

5 Citations (Scopus)

Abstract

Closed‐shell SCF calculations on the ground states and direct SCF calculations on the ionized doublet states were carried out for a series of ten‐electron hydrides. The correlation of ionization potentials with the degree of protonation and the nuclear charge has been studied for hole states derived from excitation out of both the core and valence molecular orbitals. Calculated proton affinities of the ground states and hole states derived from a given symmetry orbital show a similar trend to that of the ionization potentials.

Original languageEnglish
Pages (from-to)14-22
Number of pages9
JournalJournal of Computational Chemistry
Volume3
Issue number1
DOIs
Publication statusPublished - jan. 1 1982

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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