Speaker
Description
Femtochemistry explores the ultrafast structural and electronic changes that occur in molecules following light absorption. The relaxation of photoexcited molecules often involves nonadiabatic effects, where coupled electronic and nuclear motion drives processes such as photodissociation, isomerization, ring-opening reactions, and internal conversion. Understanding these mechanisms is crucial in fields ranging from atmospheric chemistry and photobiology to materials science.
In this work, we employ nonadiabatic molecular dynamics simulations to investigate the excited-state relaxation mechanisms of molecular systems in the gas phase, with particular emphasis on atmospherically relevant pollutants.1 Photodissociation represents the primary light-induced reaction pathway in the troposphere, while ring-opening processes contribute significantly for certain aromatic and heterocyclic compounds. Among these, furan derivatives, chlorofluorocarbons (CFCs), and bromocarbons are notable atmospheric contaminants involved in air pollution and ozone depletion.
When feasible, the Multi-Configuration Time-Dependent Hartree (MCTDH) quantum method is applied; for more demanding problems, mixed quantum-classical propagation methods are used.2 These studies also contribute to the ongoing effort to establish reliable benchmarks in nonadiabatic molecular dynamics (NAMD),3 addressing a recognized gap in theoretical photochemistry research.