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1. The phonon spectrum of phase-I ammonia: reassignment of lattice mode symmetries from combined molecular and lattice dynamics calculations

Author

Reilly, Anthony M., Middlemiss, Derek S., Siddick, M. Murshed, Wann, Derek A., Ackland, Graeme J., Wilson, Chick C., Rankin, David W.H., and Morrison, Carole A.

Subjects
Molecular dynamics -- Usage, Lattice dynamics -- Observations, Eigenvalues -- Usage, Chemicals, plastics and rubber industries
Abstract

Combined molecular dynamics (MD) and lattice dynamics approach were used for obtaining the zone-center phonon spectra of phase-I ammonia and deuterated ammonia. Results suggest the capability of the lattice dynamics calculations in obtaining a reasonably accurate estimate of the eigenvalues.

Published
2008

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