Title: Theoretical study on the photoisomerization of azobenzene
Abstract:Ab initio calculations are performed to elucidate the mechanism of the photoisomerization of azobenzene. We obtain the excitation energies of the S1(n→π*), S2(π→π*), and S3(n2→π*2) states by complete ...Ab initio calculations are performed to elucidate the mechanism of the photoisomerization of azobenzene. We obtain the excitation energies of the S1(n→π*), S2(π→π*), and S3(n2→π*2) states by complete active space self-consistent field (CASSCF) and multireference single double configuration interaction (MRSDCI) calculations. Two-dimensional potential surfaces of the ground- and excited states are obtained at the CASSCF level in order to investigate the isomerization pathways. A conical intersection between the ground state and the S1 state is found near the midpoint of the rotation pathway, and causes a radiationless transition. On the other hand, the S2 state has local minima at the cis and trans structures, so that the isomerization proceeds at the S2 surface following the deexcitation.Read More
Publication Year: 2001
Publication Date: 2001-10-22
Language: en
Type: article
Indexed In: ['crossref']
Access and Citation
Cited By Count: 191
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