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. Csizmadia

Research output: Contribution to journalArticle

9 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

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Molecular orbitals
Hydrides
hydrides
molecular orbitals
moments
orbitals
Electrons
electrons
energy

ASJC Scopus subject areas

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

Cite this

Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides. / Daudel, R.; Kapuy, E.; Kozmutza, C.; Goddard, J. D.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 44, No. 2, 01.12.1976, p. 197-203.

Research output: Contribution to journalArticle

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