Electronegativities and the bonding character of molecular orbitals: A remark
Short Communication
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Abstract
From the density functional theory of Hohenberg-Kohn it is possible to prove that a molecular orbital is bonding (antibonding) if its electronegativity is larger (smaller) than the electronegativities of the corresponding atomic orbitals.
Key words
Electronegativity Bonding MO Antibonding MOPreview
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References
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- 12.Starting with the separate AOs, the energy of each bonding (antibonding) MO lowers (increases) monotonically asR decreases, the MOs transforming into united-atom orbitals. HenceR ·F e < 0 (R ·F e> 0) as an electron moves from an isolated atomic orbital to a bonding (antibonding) MO. For the equilibrium molecular geometry,R e ·F e = 0; this energy minimum atR e is the result of a sum over the bonding and antibonding electrons (plus the internuclear repulsion). We wish to thank the referee for calling our attention to this problem.Google Scholar
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© Springer-Verlag 1981