Accession Number : AD0827961

Title :   STRUCTURE AND REACTIVITY OF ENERGETIC CHEMICAL SPECIES.

Descriptive Note : Annual summary rept. 1 Nov 66-31 Oct 67,

Corporate Author : KANSAS UNIV LAWRENCE DEPT OF CHEMISTRY

Personal Author(s) : Kevan, Larry ; Harmony, Marlin ; Christoferrsen, Ralph ; Barnes, James

Report Date : DEC 1967

Pagination or Media Count : 114

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. (Author)

Descriptors :   (*ROCKET PROPELLANTS, CHEMICAL BONDS), HYDROGEN, IONS, FREE RADICALS, QUANTUM THEORY, ALGORITHMS, MATRICES(MATHEMATICS), MICROWAVE SPECTROSCOPY, ZEEMAN EFFECT, POLYMERS, THERMOELECTRICITY, RADIATION EFFECTS, STABILIZATION.

Subject Categories : Radiation and Nuclear Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Rocket Propellants

Distribution Statement : APPROVED FOR PUBLIC RELEASE