Evaluation of Homolytic Dissociation Energies by Quantum Mechanical Methods

C. Postolache, V. Fugaru, C.S. Tuta, G. Bubueanu Horia Hulubei National Institute of Physics and Nuclear Engineering, 30, Reactorului St., Magurele, Ilfov, Romania

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In this paper we propose a quantum mechanical evaluation model for homolytic dissociation energies. Using AM1 and PM3 semi-empirical methods we have characterized molecular structures and fragments that resulted from the chemical bond dissociation. Total binding energies were determined for the geometrically optimized molecular structures of fragments that resulted due to the breaking of chemical bonds, as well as for transitional states. The reaction enthalpy and activation energies were correlated with homolytic dissociation energies. Accuracy of the method and application fields of different evaluation modalities were achieved by the intercomparison of obtained values with experimental ones found in literature. More than 74 organic and inorganic compounds were analyzed.

DOI: 10.12693/APhysPolA.127.891 PACS numbers: 31.15.bu