Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII

Kandis Gilliard, Olaseni Sode, So Hirata

Research output: Contribution to journalArticle

Abstract

The structure, equation of state, IR, Raman, and inelastic neutron scattering (INS) spectra of high-pressure, proton-ordered phase VIII of ice are calculated by the second-order many-body perturbation and coupled-cluster singles and doubles methods. Nearly all the observed features of the pressure-dependence of the structures and spectra are reproduced computationally up to 60 GPa insofar as the anharmonic effects can be neglected. The calculations display no sign of the hypothetical isostructural transition in 2-3 GPa to phase VIII, the existence of which has been a matter of controversy for over a decade, while they do not contradict the interpretation of the spectral anomaly at 10-14 GPa as a precursor of the VIII-X phase transition. The calculated INS spectra correct a systematic error in the peak positions of the observed spectra.

Original languageEnglish (US)
Article number174507
JournalJournal of Chemical Physics
Volume140
Issue number17
DOIs
StatePublished - May 7 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII'. Together they form a unique fingerprint.

  • Cite this