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High-pressure hydrogen sulfide by diffusion quantum Monte Carlo

Azadi, S; Kuhne, TD; (2017) High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. Journal of Chemical Physics , 146 , Article 084503. 10.1063/1.4976836. Green open access

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We revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H2S at pressures above 150 GPa by means of accurate diffusion Monte Carlo simulations. Our results entail a revision of the ground-state enthalpy-pressure phase diagram. Specifically, we find that the C2/c HS2 structure is persistent up to 440 GPa before undergoing a phase transition into the C2/m phase. Contrary to density functional theory, our calculations suggest that the C2/m phase of HS is more stable than the I41/amd HS structure over the whole pressure range from 150 to 400 GPa. More importantly, we predict that the Im-3m phase is the most likely candidate for H3S, which is consistent with recent experimental x-ray diffraction measurements.

Type: Article
Title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4976836
Publisher version: https://doi.org/10.1063/1.4976836
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, HARTREE-FOCK PSEUDOPOTENTIALS, GPA 1.4 MBAR, CU-O SYSTEM, MOLECULAR-HYDROGEN, SULFUR HYDRIDE, WAVE-FUNCTIONS, SUPERCONDUCTIVITY, METALLIZATION, PHASE, BA
URI: http://discovery.ucl.ac.uk/id/eprint/10048520
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