Bonding and Antibonding Molecular Orbitals

Initializing live version
Download to Desktop

Requires a Wolfram Notebook System

Interact on desktop, mobile and cloud with the free Wolfram Player or other Wolfram Language products.

The lowest-energy bonding and antibonding molecular orbitals (MO) for a homonuclear diatomic molecule are shown, as the internuclear distance is varied. These MOs are designated 1 (or ) and 1 (or ), respectively. The red contours designate negative values of the wavefunction. In the separated atom limit (large ), the MOs approach a pair of noninteracting 1s atomic orbitals. In the united atom limit (), the 1 and 1 collapse to 1s and 2atomic orbitals, respectively. At the equilibrium internuclear distance, the minimum of the energy curve, the bonding orbital is optimally effective.

Contributed by: S. M. Blinder (October 2007)
Open content licensed under CC BY-NC-SA


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

Snapshot 1: equilibrium internuclear distance

Snapshot 2: separated atoms

Snapshot 3: united atoms


Feedback (field required)
Email (field required) Name
Occupation Organization
Note: Your message & contact information may be shared with the author of any specific Demonstration for which you give feedback.