Evaluation of fundamental processes in macromolecular structures radiolysis using quantum-chemical methods

The behavior of macromolecular structures in ionizing fields was analyzed by quantum-chemical methods. In this study, the primary radiolytical effect was analyzed using a two-step radiolytical mechanism: (a) ionization of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the new quantum state and (b) neutralization of the molecule by capture of one electron and its rapid dissociation into free radicals. Chemical bonds suspected to break have minimum homolytic dissociation energies.