Modeling and Calculation of the Dynamics of Spectra with Allowance for Isomerization of Complex Molecules

A semiempirical parametric method for modeling of dynamic (time-resolved) electron-vibrational spectra of complex molecules with allowance for isomer-isomer transformations is proposed. It is based on the method developed earlier for construction of three-dimensional spectra of complex molecules without regard for isomer-isomer transformations. All the matrix elements necessary for calculation of spectra can be determined by the methods developed earlier. The time dependence of the population of a large number of vibronic levels has been determined using the iteration numerical method of integrating kinetic equations. Handy computational algorithms and a specialized software for a personal computer have been developed. The computer experiments conducted have shown that the method proposed can be used for modeling of dynamic spectra of complex molecules with allowance for their isomer-isomer transformations in the real-time scale.