Degenerate Li-H exchange in first-row hydrides: a charge density analysis

Pamidighantam V. Sudhakar, Koop Lammertsma, Paul von Ragué Schleyer

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


The degenerate Li-H exchange reaction in first-row hydrides was examined using ab initio molecular orbital theory including optimization of geometries at correlated second-order Møller-Plesset (MP2) perturbation theory and characterization of stationary points. Bader's electron density analyses on MP2 wavefunctions was used to delineate the nature of bonding in the lithium complexes. New bonding patterns emerge from this analysis. Ionic bonding dominates the lithium complexation except in the electron-deficient complexes of BeH2 and BH3. Subtle differences exist between the Hartree-Fock and MP2 structures.

Original languageEnglish
Pages (from-to)309-325
Number of pages17
JournalJournal of Molecular Structure: THEOCHEM
Issue numberC
Publication statusPublished - 24 Mar 1992
Externally publishedYes

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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