Shown below are the calculated molecular orbitals for the benzene (C6H6) molecule. These orbitals were calculated using the ab initio Hartree-Fock approach with a STO-3G basis set (which is a minimal basis set). In the simplest approximation, the six molecular orbitals shown below can be derived from the six 2pz atomic orbitals (one on each carbon atom).
| pi* |  |
(empty) | |
| pi* |  |
 |
(empty) |
| pi |  |
 |
2 e- in each M.O. |
| pi |  |
2 e- in M.O. | |
The lowest energy absorption for this molecule occurs in the ultraviolet region (benzene is colorless) and corresponds to transition of an electron from an occupied p orbital to an unoccupied p* orbital. (p -> p * )
This page was last modified on
October 31, 2000
and was written and is maintained by
Clarke Earley
Kent State University Stark Campus
Department of Chemistry
email: cearley@stark.kent.edu
Copyright © 2000 Clarke Earley, Kent State University.
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