Photoinduced bond cleavage in CH3ReO3: excited state dynamics
Abstract
The rhenium–1A1 absorbing state coupled non-adiabatically to the low-lying a
1E state. The spin–orbit states and spin–orbit couplings are evaluated according to the zeroth-order regular approximation (ZORA). The spin–orbit coupling between the a
1E state and the a
3A1 dissociative state controls the radical formation ˙CH3 + ˙ReO3, which occurs in 400 fs.