Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH<sub>3</sub>ONO<sub>2</sub>) by on-the-fly surface hopping simulation
Juanjuan Zhang, Jiawei Peng, Deping Hu, Zhenggang Lan
Abstract
Photolysis reaction channels of CH 3 ONO 2 are obtained in the nonadiabatic dynamics simulations.
Topics & Concepts
Surface hoppingOn the flyPhotodissociationMolecular dynamicsNitrateChemistryChemical physicsMolecular physicsPhotochemistryComputational chemistryComputer scienceOrganic chemistryOperating systemSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesSpectroscopy and Laser Applications