FROM THE SPECTRAL THEORY TO A THEORY OF CHEMICAL TRANSFORMATIONS

Abstract

It is shown that based on the fundamental propositions of the theory of molecular spectra (energy levels and transition probabilities), one can build a system of equations describing not only intramolecular processes (temporal changes of spectra) but chemical transformations, too. To this end, we introduce resonant levels the wave functions whereof describe the chemical transformations and allow to evaluate their ab initio probabilities. As a result, one has a possibility to conduct computer experiments with the prognostic aim for investigating the process development and its optimization.