Energy Level Diagram

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Molecular Orbitals for Peroxide Ion

Jmol models of calculated wavefunctions

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The Species

MOs and Natural Atomic Orbitals (NAOs)

Table of Coefficients and of % of each NAO used, for each σ–MO
NAO: Atom 1 Atom 2
O2s O2pz O2s O2pz
MO coeff.% used coeff.% used coeff.% used coeff.% used
σO(2s)O(2s) 0.684347 -0.16803 0.684347 0.16803
σ*O(2s)O(2s) 0.674345 0.20834 -0.674345 0.20834
σO(2p)O(2p) 0.17003 0.684147 0.17003 -0.684147
σ*O(2p)O(2p) -0.20744 0.667845 0.20744 0.667845

Orthogonality of MOs

The σ System and sp Mixing

π Bonding