| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384189 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠We theoretically studied the photoisomerization of the PSBMM by GW-BSE methods. ⺠We found that the photoisomerization follows the two-state model. ⺠This description agrees with previous CASPT2 and Quantum Montecarlo results. ⺠All TDDFT calculations predict an energy barrier along the isomerization path. ⺠Using hybrid exchange-correlation functionals in TDDFT reduces this gap.
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Authors
Adriano Mosca Conte, Leonardo Guidoni, Rodolfo Del Sole, Olivia Pulci,