STRUCTURE AND REACTIVITY OF ENERGETIC CHEMICAL SPECIES
Annual summary rept. 1 Nov 1966-31 Oct 1967
KANSAS UNIV LAWRENCE DEPT OF CHEMISTRY
Pagination or Media Count:
Energetic chemical species have been investigated by both theoretical and experimental methods. The nature of the chemical bonding in H3 has been studied by means of a natural spin orbital analysis of a previously calculated wavefunction. H3 is shown to resemble closely its united atom analog, Li, and the Hartree-Fock energy of H3 is estimated to be -1.301 hartrees. Also, electron density plots are presented in order to clarify the physical picture of the bonding in H3, and suggestions are made as to how further calculations might proceed most efficiently. In the geminal theory of chemical bonding a new method has been developed for solving the coupled integro-differential equations for determination of the optical geminals for a system. Geminal theory has also been generalized to include odd electron systems. A microwave spectrometer employing Zeeman modulation and a flow cell has been built for studying transient paramagnetic species. Charge storage in gamma-irradiated polymethylmethacrylate PMMA at room temperature has been studied by measuring thermoelectric currents.
- Radiation and Nuclear Chemistry
- Atomic and Molecular Physics and Spectroscopy
- Rocket Propellants