Properties of Three-Dimensional Energetic Solids and Molecular Crystals.
Abstract
This study is a theoretical investigation of the wide range of phenomena exhibited by energetic materials in their solid phase and other prototypic molecular crystals. Very little is known about the electronic structure of this class of materials, and this is especially true under conditions of extreme temperature and pressure. Two complementary ab initio techniques based on the Hartree-Fock model have been undertaken to elucidate the electronic structure: energy band theory which uses the translational invariance of the solid, and finite molecular cluster modeling which probes local phenomena. The initial coding for bulk and surface energy band calculations using the linear combination of molecular orbitals approach has been implemented and tested. Currently the final stages of the calculation are being debugged. This is made difficult by the complicated rotational properties of the molecular basis vectors and the lack of a benchwork energy band calculation for molecular solids. Molecular methane has been studied using the cluster model. Computations employing many body perturbation theory have been concluded on the ground and excited state including the Jahn-Teller effect. A bulk solid simulating cluster of thirteen methane molecular units has been employed to study the ground state properties. The excited state is presently being explored. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 1982
- Accession Number
- ADA113764
Entities
People
- A. Barry Kunz
Organizations
- University of Michigan