Structure and Reactivity of Energetic Chemical Species.
Final rept. 1 Nov 66-31 Aug 69,
KANSAS UNIV LAWRENCE DEPT OF CHEMISTRY
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Energetic chemical species have been investigated by both experimental and theoretical methods. Paramagnetic relaxation methods have been used to probe the spatial distribution of radiation-procuced, trapped radicals and electrons in organic polymers, organic glasses and alkaline ice. Photoionization-produced electrons are trapped uniformly in the matrix while Co-60 gamma and T-beta irradiation produce nonuniform distributions. T-beta irradiation is more densely ionizing than gamma but produces a more uniform distribution. The radius within which electrons are trapped increases with decreasing matrix polarity. Photoconductivity of trapped electrons has been observed and the excited state energy levels have been studied experimentally and theoretically. Charge storage and the conduction mechanism have been studied in organic polymers by measuring thermoelectric currents. The bonding in H3 has been analyzed. Gaussian basis orbitals have been introduced into lower energy bound calculations. Methods for finding the best separated pair geminals of a closed shell molecule have been developed. Calculations on large molecules using Gaussian orbitals have been studied by doing calculations on molecular fragments and combining these fragments into molecules. Triplet-triplet transfer in naphthalene-biacetyl mixtures and a search for the triplet biacetyl microwave spectrum is reported. Author
- Radiation and Nuclear Chemistry
- Atomic and Molecular Physics and Spectroscopy