Low-lying excited-states and relaxation pathways of acetophenone

Abstract

A numerical study is reported concerning the first and second singlet excited-states of acetophenone using the multireference self-consistent field (state-averaged CASSCF) method and tripla ζ basis set. The vertical excitation energies of low-lying excited-states were characterized using the SA-CASSCF method, as well as higher-level methods, such as CASPT2, MRCI and EOM-CCSD. The local minims and conical intersections found on the potential energy surfaces (PESs) were characterized in terms of molecular geometry and Mulliken population analysis. Different relaxation pathways on the PESs are identified and discussed.