【摘 要】
：
By studying four low-lying electronic states of the o-nitrophenol(two-singlet S0 and S1,and two-triplet T1 and T2)with SA-CASSCF(10,10)/6-31G(d,p)and MRCI+Q
【机 构】
：
College of Chemistry,Beijing Normal University,Beijing 100875,China
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By studying four low-lying electronic states of the o-nitrophenol(two-singlet S0 and S1,and two-triplet T1 and T2)with SA-CASSCF(10,10)/6-31G(d,p)and MRCI+Q/cc-pVDZ methods,we calculated equilibrium structures of isomers,transition states between the nitro and aci-nitro isomers,and intersystem crossings in four low-lying electronic states.Furthermore,we depicted potential energy surfaces which are the most relevant in leading to efficient photophysical and photochemical decay pathways and isomerization routes.
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