Quantum-classical simulation of the photoisomerization during the transformation of ultrashort light pulses by a molecule

Abstract

The dynamics of photoisomerization of a model molecule during its transformation of ultrashort (with a duration much shorter than the lifetime of the resonant excited electronic state) light pulses is simulated numerically. The two-level electronic subsystem of the molecule is described using the quantum theory, while the nuclear subsystem (taking into account the two isomeric states of the molecule) and the radiation field are described using the classical theory. The ranges of the carrier frequency, the peak intensity, and the durations of nπ sinusoidal pulses (n = 1–10) irradiation with which results in the photoisomerization of molecules of the type under study (for example, cyanine dyes) are determined from the analysis of solutions to self-consistent equations that describe the motion of the “isomerization oscillator” and the time evolution of the population amplitude of the resonant electronic state of the molecule. Each of these non-overlapping ranges corresponds to a particular value of n. Bifurcation values of the above parameters of the light pulse are boundaries of these ranges.