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Quantum Dynamics of Shock Waves in Molecular Crystals

机译：分子晶体中冲击波的量子动力学

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Objective: This research has focused upon theoretical studies of shock wavetransport 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.

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