Skip to main content
. Author manuscript; available in PMC: 2008 Jul 11.
Published in final edited form as: J Phys Chem B. 2005 Jul 7;109(26):13006–13013. doi: 10.1021/jp050943o

Figure 5.

Figure 5

Highest occupied molecular orbitals. Depicted are the HOMOs of the quantum mechanically treated core region in S0 and T1 determined at the RHF/6–31G(2d,2p) and ROHF/6–31G(2d,2p) level of theory, respectively. The HOMO of S0 is a bonding π orbital, the one of T1 an anti-bonding π* orbital.