Probing the [small pi][rightward arrow][small pi]* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation

Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C8CP02767F, Paperchao xu, Le Yu, Feng Long Gu, Chao Yuan Zhu The global nonadiabatic switching on-the-fly trajectory surface hopping simulation at 5SA-CASSCF(6,6)/6-31G quantum level has been employed to probe photoisomerization mechanism of trans-azobenzene upon [small pi][small pi]* excitation within four coupled singlet low-lying... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - July 9, 2018 Category: Chemistry Authors: chao xu Source Type: research