Simulation of the Processes of Isomerization of Complex Molecules and of Their Spectra with Time Resolution

Based on the method developed earlier to calculate the dynamic electronic-vibrational spectra of complex molecules with allowance for isomeric transformations, a more general method has been developed making it possible to model the spectra of several isomeric forms in any number depending on the problem posed. Population dynamics analysis of the energy levels of isomers is possible. Computational algorithms have been developed and optimized, and a specialized software has been developed for a PC and a supercomputer (of the type MVS 1000). Computer experiments were carried out, and the possibility of simulating dynamic spectra and kinetic intramolecular processes in real time for complex compounds with allowance for their intermolecular transformations is shown.