Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations.

ABSTRACT: Photoionized and electronically excited ethylene C₂H₄⁺ can undergo H-loss, H₂-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond extreme ultraviolet pulses and complementary theoretical studies have shed light on the photodynamics of this prototypical organic cation. However, no theoretical investigation based on dynamics simulations reported to date has described the mechanisms and time scales of dissociation and isomerization. Herein, we simulate the coupled electron-nuclear dynamics of ethylene following vertical ionization and electronic excitation to its four lowest-lying cationic states. The electronic structure is treated at the CASSCF level, with a

SUBMITTER: Fransen L 

PROVIDER: S-EPMC10911106 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature