The reaction path is a common method for the study of chemical reactivity. In excited state chemistry this path has to pass a conical intersection. We will discuss how this idea can be implemented within the Ehrenfest approach. We will review our methodology 1 for the combination of the Ehrenfest method (within a CASSCF approach) with quantum dynamics 2 We will then focus on some molecular systems (example Tran et al 3 ) where the course of the nuclear motion is driven by the nature of the non-adiabatic electron dynamics.

Non-adiabatic reaction paths in an ehrenfest formulation

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.