On the theory of processes in reaction centers of polyatomic molecules

Based on general principles of quantum theory of chemical transformations for polyatomic molecules, the notion of the reaction center (RC) was revised. The presence of RCs is a necessary condition for occurrence of all types of chemical transformations in complex systems. The physical picture of processes in RCs, conditions for maximum probability of transformations, the local character of a chemical reaction and its relation to the characteristic vibrations, and the methods of a priori search for RCs based on normal coordinate analysis of coupled states and on calculations of overlap integrals between vibrational wave functions were studied. Specific features of manifestation of characteristic vibrations in vibrational and vibronic spectra were investigated and the possibility of search for RCs using optical spectroscopy was considered. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1267–1273, August, 2006.