Bonding and Antibonding Molecular Orbitals

The lowest-energy bonding and antibonding molecular orbitals (MO) for a homonuclear diatomic molecule are shown, as the internuclear distance R is varied. These MOs are designated 1(Subscript[σ, g]) (or 1sσ) and 1(Subscript[σ, u]) (or 1s(SuperStar[σ])), respectively. The red contours designate negative values of the wavefunction. In the separated atom limit (large R), the MOs approach a pair of noninteracting 1s atomic orbitals. In the united atom limit (R=0), the 1(Subscript[σ, g]) and 1(Subscript[σ, u]) collapse to 1s and 2(Subscript[p, z ])atomic orbitals, respectively. At the equilibrium internuclear distance, when the red dot is at the minimum of the energy curve, the bonding orbital is optimally effective.

THINGS TO TRY

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DETAILS

The contour curves take a few seconds to smooth out as you change R. Only qualitatively representative results are intended.

Snapshot 1: equilibrium internuclear distance

Snapshot 2: separated atoms

Snapshot 3: united atoms

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Contributed by: S. M. Blinder

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