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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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Australian Journal of Chemistry 58(10) 753–755 http://dx.doi.org/10.1071/CH05180
Submitted: 1 August 2005
Accepted: 13 September 2005
Published online: 8 November 2005
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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