Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides

R. Daudel, E. Kapuy, C. Kozmutza, J. D. Goddard, I. G. Csizmadia

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

A relationship between ei the energy contribution of the ith localized molecular orbital, and 〈R3i = (〈x′2〉〈y′2〉〈z′2〉) 1 2, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation 1/ei = m(〈R3i) 2 3 where m is a constant holds accurately for core, bond, and lone pair LMO densities.

Original languageEnglish
Pages (from-to)197-203
Number of pages7
JournalChemical Physics Letters
Volume44
Issue number2
DOIs
Publication statusPublished - Dec 1 1976

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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