Accession Number : ADA139352

Title :   Theoretical Studies of Solids under Extreme Conditions.

Descriptive Note : Annual scientific rept. 1 Dec 82-31 Nov 83,


Personal Author(s) : Fry,J L ; Fletcher,G ; Ray,A K

PDF Url : ADA139352

Report Date : Dec 1983

Pagination or Media Count : 16

Abstract : During the period Dec. 1, 1982 to Nov. 31, 1983 theoretical studies of energetic solids and solids at low temperature began. Major state-of-the-art quantum chemistry codes were implemented for the task of determining activation energies of explosive molecules and solids. Extensive studies of the R-NO2 molecular species concluded the most previous work based upon a single determinant wavefunction is wrong: even the ground state of these molecules required a multi-configurational description. The generalized valence bond method has been employed successfully to describe a large number of molecules and offers hope of understanding some of the much more complex energetic molecules which are important because of their general use. Studies of the electron phonon interaction have resulted in a new, efficient formulation of the problem. Theoretical prediction of the superconducting transition temperature base upon accurate description of the electron phonon interaction has been completed for a number of transition metals and their alloys. Studies of surface superconductivity and investigation of coherent radiation from molecules at solid surfaces have also begun. (Author)

Descriptors :   *Explosives, *Solids, *Energetic properties, High pressure, Low temperature, Electrons, Phonons, Interactions, Quantum chemistry, Activation energy, Molecules, Molecular properties, Valence, Predictions, Superconductivity, Surfaces, Transition temperature, Transition metals, Alloys, Coherent radiation, Magnetic moments, Transport properties

Subject Categories : Inorganic Chemistry
      Ammunition and Explosives
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE