STRUCTURE AND REACTIVITY OF ENERGETIC CHEMICAL SPECIES

reportActive / Technical Report | Accession Number: AD0827961 | Open PDF

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(s):
Kevan, Larry ; Harmony, Marlin ; Christoferrsen, Ralph ; Barnes, James
Author Organization(s):
KANSAS UNIV LAWRENCE DEPT OF CHEMISTRY
Descriptive Note:
Annual summary rept. 1 Nov 1966-31 Oct 1967
Pagination:
0114

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
AFRPL-TR-67-319
Contract/Grant Number(s):
F04611-67-C-0032
Monitor Series:
TR-67-319, AFRPL
 Subject Terms
Joint Capability Areas:
JCA_5_Command and Control; JCA_3_Force Application; JCA_3.2_Engagement; JCA_3.2.1_Kinetic Means; JCA_5.3_Planning; JCA_6_Net Centric; JCA_6.3.3_Spectrum Management; JCA_8_Building Partnerships; JCA_6.1.3_Switching and Routing; JCA_6.1_Information Transport; JCA_1_Force Support; JCA_1.2.5_Lessons Learned; JCA_1.2.7_Experimentation; JCA_4.5.4_Requirements Definition; JCA_4.5_Operational Contract Support; JCA_6.3_Net Management; JCA_8.2_Shape; JCA_1.2_Force Preparation; JCA_1.4.2_Health Service Delivery; JCA_1.4_Force Support; JCA_1.2.3_Educating
Modernization Areas:
Microelectronics; Quantum Science and Computing
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*ROCKET PROPELLANTS, ALGORITHMS, CHEMICAL BONDS, FREE RADICALS, HYDROGEN, IONS, MATRICES(MATHEMATICS), MICROWAVE SPECTROSCOPY, POLYMERS, QUANTUM THEORY, RADIATION EFFECTS, STABILIZATION, THERMOELECTRICITY, ZEEMAN EFFECT
Field(s)/Group(s):
Radiation and Nuclear Chemistry, Atomic and Molecular Physics and Spectroscopy, Rocket Propellants
Report Date:
1967 Dec 01