Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten‐electron hydrides

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

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Ab initio double‐zeta quality molecular orbital calculations have been carried out on an extensive series of ten‐electron hydrides. The Edmiston–Ruedenberg energy‐localized molecular orbitals were calculated and the total molecular and localized orbital densities analyzed in terms of dipole moments, contour plots, and a simplified model for the orbital density involving analysis of the first and second moments. The simplified moment analysis model may be easily visualized in terms of threedimensional geometric objects, spheres, and ellipsoids. The model summarizes the information on the effective functional distribution inherent in the more detailed orbital contour plots in a clear and concise manner.

Original languageEnglish
Pages (from-to)665-683
Number of pages19
JournalInternational Journal of Quantum Chemistry
Volume11
Issue number4
DOIs
Publication statusPublished - 1977

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Molecular orbitals
Hydrides
hydrides
molecular orbitals
moments
orbitals
plots
Orbital calculations
Dipole moment
ellipsoids
dipole moments

ASJC Scopus subject areas

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

Cite this

Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten‐electron hydrides. / Daudel, R.; Stephens, M. E.; Csizmadia, I.; Kozmutza, C.; Kapuy, E.; Goddard, J. D.

In: International Journal of Quantum Chemistry, Vol. 11, No. 4, 1977, p. 665-683.

Research output: Contribution to journalArticle

Daudel, R. ; Stephens, M. E. ; Csizmadia, I. ; Kozmutza, C. ; Kapuy, E. ; Goddard, J. D. / Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten‐electron hydrides. In: International Journal of Quantum Chemistry. 1977 ; Vol. 11, No. 4. pp. 665-683.
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