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Dynamics and Spectroscopy of Molecular Processes in Solid Hydrogen.

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Final rept.,

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The general objective of this research was to determine by theoretical simulations dynamic properties of solid hydrogen clusters, doped with certain atoms, such as boron, magnesium and lithium. Doped solid hydrogen systems are of great interest as potentially advanced propellants of high specific impulse. As such, knowledge of the properties of such systems is of major importance for the Air Force project on High Energy Density Materials HEDM. Also, doped solid hydrogen and doped hydrogen clusters are of basic scientific interest, since such systems are expected to exhibit strong quantum mechanical effects. A novel method was developed for time-dependent quantum simulations of large systems. The method is, to the authors knowledge, a unique tool, to date, for quantum simulations in time of processes in many-atom systems. Applications for realistic systems having up to 50 atoms are at hand, extensions to much larger systems are underway. The method has a wide range of potential applications for HEDM systems, e.g., doped solid hydrogen, for cryogenic systems in general, and also for other molecular systems. Preliminary applications are described in the report. Another time-dependent simulation method, based on the Time-Dependent Self-Consistent Field TDSCF approximation, was also developed and tested for quantum clusters. Not as efficient and widely applicable in general as method 1 above, the TDSCF-based algorithm was found to have a useful niche of applications for cryogenic material where quantum effects are moderate, such as solid Ne, or solid Hsub2 at high pressures. This result also contributes to the accomplishment of Task 7 of the Program Plan.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

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