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...

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Bibliographic Details
Published in:Radiation physics and chemistry (Oxford, England : 1993) England : 1993), 2007-08, Vol.76 (8), p.1267-1271
Main Authors: Postolache, C., Matei, Lidia
Format: Article
Language:English
Subjects:
Polymers
Quantum chemical
Radiolysis
Simulation
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Summary: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.
ISSN:0969-806X
1879-0895
DOI:10.1016/j.radphyschem.2007.02.075