In this presention we will put forward our findings from our ab initio molecular mechanics (AIMD) study, at the SA-CASSCF/MS-CASPT2 level of theory, of the chemiluminescent non-adiabatic thermal dissociation of 1,2-dioxetane. In particular, we will discuss the significance of the population of the S0,  S1, S2, T1 and T2 states in relation to the PES topology at the transition state and the dynamics in the subsequent entropic trapping.

Ab initio molecular dynamics study of the non-adiabatic thermal dissociation of 1,2-dioxetane

244th National Meeting (2012)

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