Bonding and Antibonding Molecular Orbitals

Requires a Wolfram Notebook System

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

Requires a Wolfram Notebook System

Edit on desktop, mobile and cloud with any Wolfram Language product.

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 1s) and 1 (or 1s), 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, when the red dot is at 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


Snapshots


Details

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.
Send