Understanding of molecular motions in nonadiabatic photoisomerization dynamics of cis-stilbene with on-the-fly simulation of transient absorption pump–probe spectra
Abstract
Theoretical simulations of time-resolved transient absorption spectra, combining on-the-fly trajectory surface hopping with doorway–window formalism, provide a powerful approach to unravel the nonadiabatic dynamics of cis-stilbene. The results show that the key molecular motions driving photoisomerization are captured by the evolution of spectral components, including ground-state bleach, stimulated emission, and excited-state absorption. By establishing a critical link between nuclear dynamics and time-resolved spectral responses, this work demonstrates the essential role of theoretical spectroscopy in decoding ultrafast photochemical processes and offers a predictive framework for mapping molecular dynamics from spectral signatures.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (7)
Juanjuan Zhang
Hangxu Liu
MOE Key Laboratory of Environmental Theoretical Chemistry, Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, School of Environment, South China Normal University 1 , Guangzhou 510006,
Congru Lin
MOE Key Laboratory of Environmental Theoretical Chemistry, Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, School of Environment, South China Normal University 1 , Guangzhou 510006,
Chao Xu
Fenglong Gu
MOE Key Laboratory of Environmental Theoretical Chemistry, Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, School of Environment, South China Normal University 1 , Guangzhou 510006,
Maxim F. Gelin
School of Science, Hangzhou Dianzi University 1 , Hangzhou 310018,
Zhenggang Lan
MOE Key Laboratory of Environmental Theoretical Chemistry, SCNU Environmental Research Institute, Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety, School of Environment, South China Normal University 3 , Guangzhou 510006,