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Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study
Author(s) -
Pagliai Marco,
Iannuzzi Marcella,
Cardini Gianni,
Parrinello Michele,
Schettino Vincenzo
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500272
Subject(s) - raman spectroscopy , chemistry , metadynamics , molecular dynamics , phase transition , ab initio quantum chemistry methods , ab initio , phase (matter) , inelastic neutron scattering , raman scattering , deuterium , lithium (medication) , neutron scattering , computational chemistry , thermodynamics , molecule , scattering , atomic physics , organic chemistry , optics , medicine , physics , endocrinology
The high‐pressure phase transition in the deuterated lithium hydroxide crystalline state has been studied by Car–Parrinello molecular dynamics simulations, in the constant‐pressure, constant‐temperature ensemble. The recently developed metadynamics approach has been applied to encourage the system to transform into different phases in an affordable simulation time. A previously not completely characterized high‐pressure phase has been obtained. The structural and spectroscopic properties have been studied and compared with the neutron scattering, infrared and Raman measurements. It has been found that the calculated structure differs slightly from the experimental hypothesis, and that the presence of strong hydrogen bonds is the source of the red shift and of the characteristic features of the OD‐stretching bands in both IR and Raman spectra.