Prediction of properties from first principles with quantitative accuracy: six representative ice phases-Reference-Cited by-同舟云学术

Prediction of properties from first principles with quantitative accuracy: six representative ice phases

Published:2020 Issue:48 Volume:44 Page:21012-21020
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Lu Qianqian¹²³⁴⁵^ORCID,Ali Imran¹²³⁴⁵,Li Jinjin¹²³⁴⁵^ORCID

Affiliation:

1. National Key Laboratory of Science and Technology on Micro/Nano Fabrication

2. Shanghai Jiao Tong University

3. Shanghai

4. China

5. Key Laboratory for Thin Film and Microfabrication of Ministry of Education

Abstract

Based on a high-level MP2 theory with the fragment approach, the crystal structure, vibration spectra and phase transitions of six representative ice phases (II, VI, VII, VIII, IX, and XV) are predicted.

Funder

National Natural Science Foundation of China

Shanghai Jiao Tong University

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ04687F

Reference67 articles.

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4. Experiments indicating a second hydrogen ordered phase of ice VI

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