When one uses a laser pulse to create the initial conditions in a reaction, one creates a coherent superposition of electronic excited states and the traditional idea of a potential surface is no longer valid. Rather the potential surface is time dependent. So the end result involves only i) the population of various electronic states as a function of time and ii) the amplitude of the various vibrational normal modes as a function of time.<br/><br/>We will review our methodology for the combination of the Ehrenfest method (within a CASSCF approach) with quantum dynamics. We will then focus on some molecular systems where the course of the nuclear motion is driven by the nature of the electron dynamics.

oupled electron and nuclear dynamics in a CASSCF formulation

ACS Fall 2021

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