Low-lying excited-states and relaxation pathways of acetophenone

Attila Bende
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
more » ... erized in terms of molecular geometry and Mulliken population analysis. Different relaxation pathways on the PESs are identified and discussed.
doi:10.1063/1.4833689 fatcat:jsappf6bsvco3ly2zokthf7k5i