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Article << Previous     |     Next >>   Contents Vol 58(10)

Increased-Valence or Electronic Hypervalence for a Diatomic One-Electron Bond

Richard D. Harcourt

School of Chemistry, University of Melbourne, Melbourne VIC 3010, Australia. Email: r.harcourt@unimelb.edu.au
 
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Abstract

With a and b as overlapping atomic orbitals to form the A–B bonding molecular orbital ψab = a + kb, it is deduced that for k ≠ 0, 1, or ∞, either the A atom or the B atom in the one-electron bond valence bond structure (A · B) exhibits increased-valence or electronic hypervalence, namely its valence exceeds unity. The result is illustrated using the results of STO-6G valence bond calculations for the one-electron bond of LiH+ and an excited state for H2CN. Valencies for the ground-states of H2+, H2, and H2- are also considered.

   
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