Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Anthony M. Reilly, Derek A. Wann, Carole A. Morrison, David W. H. Rankin

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3.

Original languageEnglish
Pages (from-to)61-64
Number of pages4
JournalChemical Physics Letters
Volume448
Issue number1-3
DOIs
Publication statusPublished - 2007

Keywords

  • GENERALIZED GRADIENT APPROXIMATION
  • NEUTRON-DIFFRACTION
  • BOND LENGTHS
  • 180 K
  • DEUTEROAMMONIA
  • REFINEMENT
  • AMMONIA

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