A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides

R. Daudel, J. D. Goddard, I. Csizmadia

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Abstract

Ab initio calculations have been performed on selected first‐row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMO'S) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with an MO, and the relationship between the sizes and energies of such orbitals was examined. It was found that a simple energy–size relationship exists for core LMO'S but only approximately holds for bond LMO'S.

Original languageEnglish
Pages (from-to)137-147
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume11
Issue number1
DOIs
Publication statusPublished - 1977

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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