Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde

摘要: The ground and first four excited electronic states of malonaldehyde are examined by ab initio methods, using a variety basis sets including 4-31G, 6-311G ** , 6-31+G . lowest-energy state is found to be 3 π-π * followed in order n-π 1 At the CIS level, proton-transfer barriers all higher than ground-state barrier; exception for which barrier lower. An inverse correlation noted between height each strength intramolecular H bond. Correlation, when added via second-order MOller-Plesset perturbation theory, reduces excitation energy