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Molecular Structure Determination of Solid Carbon Dioxide Phase IV at High Pressures and Temperatures Based on MP2 Theory
  • Yanqiang Han,
  • Jinyun Liu,
  • Jinjin Li
Yanqiang Han
Shanghai Jiao Tong University
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Jinyun Liu
Anhui Normal University
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Jinjin Li
Shanghai Jiao Tong University
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Abstract

Carbon dioxide has attracted considerable attention owing to its physics and abundant polymorphs. Despite decades of extensive experiments and theoretical simulations, the structure and properties of carbon dioxide under extreme pressures and temperatures are yet to be properly understood. Particularly, the intermediate phase IV of solid carbon dioxide, which separates the molecular phases at low pressures from the non-molecular phases at high pressures, has not been fully investigated, and its structure remains controversial. Here, based on the second-order Møller−Plesset perturbation (MP2) theory and the embedded fragment method, we study the crystal structure, equation of state, and Raman spectra of solid carbon dioxide phase IV at high pressures and temperatures. We demonstrate that the solid carbon dioxide phase IV is a molecular structure that remains in a molecular state rather than the bent state shown in other literatures, which is consistent with the experimental work by Datchi et al. and denies the observed results by Park et al. The proposed work is of great significance in determining the structure of the high-pressure phases of carbon dioxide and further exploring the new phase of molecular crystals.

Peer review status:ACCEPTED

29 Mar 2020Submitted to International Journal of Quantum Chemistry
30 Mar 2020Submission Checks Completed
30 Mar 2020Assigned to Editor
02 Apr 2020Reviewer(s) Assigned
02 Apr 2020Review(s) Completed, Editorial Evaluation Pending
02 Apr 2020Editorial Decision: Revise Minor
05 Apr 20201st Revision Received
06 Apr 2020Assigned to Editor
06 Apr 2020Submission Checks Completed
21 Apr 2020Reviewer(s) Assigned
04 May 2020Review(s) Completed, Editorial Evaluation Pending
05 May 2020Editorial Decision: Revise Major
08 Jun 20202nd Revision Received
08 Jun 2020Submission Checks Completed
08 Jun 2020Assigned to Editor
30 Jun 2020Reviewer(s) Assigned
30 Jun 2020Review(s) Completed, Editorial Evaluation Pending
30 Jun 2020Editorial Decision: Accept