Accession Number : ADA258749


Title :   Quantum Dynamics of Shock Waves in Molecular Crystals


Descriptive Note : Research rept.


Corporate Author : TEXAS UNIV AT AUSTIN


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a258749.pdf


Report Date : 30 Sep 1992


Pagination or Media Count : 4


Abstract : This research has focused upon theoretical studies of shock wave transport in model molecular lattices via both classical and quantal techniques. In the previous grant period, the cluster model was developed and applied to model harmonic and cubic anharmonic molecular lattices. During this grant period, the cluster method has been extended to three more complex and physically significant situations. These are: (1) shock wave propagation in a linear chain of Morse oscillators; (2) shock wave propagation in a linear NCCN lattice with Morse interaction potentials; (3) shock wave propagation in a 2D model CH3NO2 lattice. Summary of Progress: During this grant period, the semiclassical cluster model was applied to three lattice models of increasing complexity. In the first study, which has been published in J. Phys. Condens. Matter, a lattice of diatomic molecules was considered. All interatomic interactions were described by Morse potentials. The molecular vibrational energies were found to differ quantitatively from the classical results.


Descriptors :   *QUANTUM THEORY , *CRYSTAL LATTICES , *MOLECULAR STRUCTURE , *SHOCK WAVES , LINEAR SYSTEMS , VIBRATION , HARMONICS , TRANSPORT PROPERTIES , NITROETHANE , METHANES , WAVE PROPAGATION , ATOMS , ENERGY , MODELS , INTERACTIONS , MOLECULES


Subject Categories : Organic Chemistry
      Acoustics
      Crystallography
      Nuclear Physics & Elementary Particle Physics


Distribution Statement : APPROVED FOR PUBLIC RELEASE