First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices

Chemical Physics Letters（2019）

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摘要

•The pressure-induced order-disorder transition of ice VIII to VII is reproduced.•The measured infrared and Raman spectra are well reproduced by our simulations.•A definite role of the nuclear quantum effects in H2O ice is found even at 270 K.

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关键词

Water ice,Molecular dynamics,Raman spectra,Phase transition,Nuclear quantum effects

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