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

    Fingerprint

ASJC Scopus subject areas

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

Cite this