STRUCTURE AND REACTIVITY OF ENERGETIC CHEMICAL SPECIES
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1967
- Accession Number
- AD0827961
Entities
People
- James Barnes
- Larry Kevan
- Marlin Harmony
- Ralph Christoferrsen
Organizations
- University of Kansas