Theoretical Simulations of Weakly Bound Clusters of Light Atoms and Small Molecules

Abstract

This instrumentation grant supported the purchases of two multiprocessor, high-speed UNIX workstations (an HP J5600 and an IBM RS6000/44P). These computer system were (and continue to be) employed in the theoretical study of the interactions of boron and aluminum atoms with molecular hydrogen. Quantum chemical calculations of the relevant potential energy surfaces were carried out. With these potential energy surfaces, the energetics, structure, and nuclear dynamics of the weakly bound clusters was investigated, in particular with fully-quantum determination of the bound state energies and wavefunctions of the binary complex and with path-integral, quantum molecular dynamics simulations of more extended systems.

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Document Details

Document Type
Technical Report
Publication Date
Feb 15, 2002
Accession Number
ADA399548

Entities

People

  • Millard H. Alexander

Organizations

  • University of Maryland

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Aluminum
  • Atoms
  • Computational Chemistry Methods
  • Dynamics
  • Energy
  • Hydrogen
  • Instrumentation
  • Integrals
  • Molecular Dynamics
  • Molecules
  • Path Integrals
  • Physics
  • Potential Energy
  • Scientists
  • Simulations
  • Small Molecules
  • Universities

Fields of Study

  • Physics

Readers

  • Parallel and Distributed Computing.
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Quantum Computing