Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

• Published in: The Journal of chemical physics Vol. 145; no. 7; p. 074308
• Main Authors: Li, Chun-Xiang, Guo, Wei-Wei, Xie, Bin-Bin, Cui, Ganglong
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.08.2016
• Subjects: Benzophenones - chemistry; Deactivation; Dynamics; ELECTRONIC STRUCTURE; EXCITED STATES; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; INTERNAL CONVERSION; Intersections; Light; Physics; POTENTIAL ENERGY; Quantum Theory; SIMULATION; Sun screens; Sunscreening Agents - chemistry

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, c...