Ontology highlight
ABSTRACT:
SUBMITTER: Xu C
PROVIDER: S-EPMC4879701 | biostudies-other | 2016
REPOSITORIES: biostudies-other
Scientific reports 20160525
The 6SA-CASSCF(10, 10)/6-31G (d, p) quantum chemistry method has been applied to perform on-the-fly trajectory surface hopping simulation with global switching algorithm and to explore excited-state intramolecular proton transfer reactions for the o-nitrophenol molecule within low-lying electronic singlet states (S0 and S1) and triplet states (T1 and T2). The decisive photoisomerization mechanisms of o-nitrophenol upon S1 excitation are found by three intersystem crossings and one conical inters ...[more]