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Updated: Jun 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Floquet-Engineered Photodissociation Simulated Using Coupled Potential Energy and Dipole Matrices
Chris Avanessian1, Yuchen Wang1, David R Yarkony1
1Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.
Abstract:
We simulate the nonadiabatic molecular dynamics of ammonia photodissociation in the presence of an external laser field by using an approximate Floquet Hamiltonian. The dipole-field interaction gives rise to seams of light-induced conical intersection (LICI), which can significantly change the topography of the coupled potential energy surfaces. We perform quasiclassical trajectories based on recently reported diabatic potential energy matrices (DPEM) and dipole matrices. It is shown that the branching ratio of ground and excited state NH2 is drastically altered by laser-dipole interaction, which is a signature of nonadiabatic effects induced by light.
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