In this work we compute the S1 potential energy curve responsible for stilbene cis–trans photoisomerisation employing the RASSCF approach, since the standard CASPT2//CASSCF protocol appears to be unsatisfactory in describing the stilbene S1 state. We find that RASSCF calculations, which are based on relatively few (but well chosen) configurations, produce qualitatively correct results and accurate relative excited state energies, both in the twisted and in the cis and trans regions of stilbene.
Gaia Tomasello, Marco Garavelli, Giorgio Orlandi (2013). Tracking the stilbene photoisomerization in the S1 state using RASSCF. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19763-19773 [10.1039/c3cp52310a].
Tracking the stilbene photoisomerization in the S1 state using RASSCF
TOMASELLO, GAIA;GARAVELLI, MARCO;ORLANDI, GIORGIO
2013
Abstract
In this work we compute the S1 potential energy curve responsible for stilbene cis–trans photoisomerisation employing the RASSCF approach, since the standard CASPT2//CASSCF protocol appears to be unsatisfactory in describing the stilbene S1 state. We find that RASSCF calculations, which are based on relatively few (but well chosen) configurations, produce qualitatively correct results and accurate relative excited state energies, both in the twisted and in the cis and trans regions of stilbene.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
