Numerical simulation of the intramolecular dynamics of photoisomerization

摘要

The results of mixed quantum-classical and quantum-mechanical numerical calculations of the intramolecular dynamics of photoisomerization under conditions similar to ordinary natural conditions, i.e., for irradiation of the molecule by a light pulse not shorter than the lifetime of the resonant excited electronic state of the molecule and with an intensity comparable to that of solar light at the Earth's surface, are presented. It was concluded that the dynamics of such photoisomerization should be modeled using quantum-mechanical methods. The simplest approach to modeling the photoisomerization of a molecule with two isomeric forms can be based on the density matrix formalism for describing the interaction of a light pulse with a three-level system of I > configuration.