Theoretical Studies of Solids under Extreme Conditions.
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1983
- Accession Number
- ADA139352
Entities
People
- Asim K. Ray
- G. Fletcher
- J. L. Fry
Organizations
- University of Texas at Austin