Structure and Reactivity of Energetic Chemical Species
Annual summary rept. 1 Nov 1967-31 Oct 1968
KANSAS UNIV LAWRENCE DEPT OF CHEMISTRY
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Energetic chemical species were investigated by both theoretical and experimental methods. The spatial distribution of trapped radicals in gamma- irradiated ethyleneglycol dimethacrylate polymers and of trapped electrons in gamma-irradiated methanol, ethanol and 2-methyltetrahydrofuran has been studied by paramagnetic relaxation methods. The radius within which electrons are trapped increases with decreasing polarity of the matrix. Charge storage in gamma-irradiated polymethylmethacrylate PMMA and other organic polymers doped with electron traps has been studied by measuring thermally-induced thermoelectric and ohmic currents. The conduction mechanism for the thermoelectric current in PMMA appears to be hole hopping between rotating carbomethoxy side groups. The origin of the ohmic currents is not yet clear. The theoretical technique for obtaining lower energy bounds has been extended to multi-electron, polyatomic molecules by using Gaussian basis orbitals. The use of Gaussians allows all integrals to be evaluated in closed form or by a single numerical integration. In the geminal theory of chemical bonding a new method for the determination of the best separated pair geminals of a closed shell molecule has been developed. The efficiency of triplet-triplet energy transfer in naphthalene-biacetyl mixtures has been studied.
- Radiation and Nuclear Chemistry
- Atomic and Molecular Physics and Spectroscopy