Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy-Reference-Cited by-同舟云学术

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

Published:2016 Issue:1 Volume:7 Page:246-255
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Heit Yonaton N.¹²³⁴,Nanda Kaushik D.¹²³⁴,Beran Gregory J. O.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University of California

3. Riverside

4. USA

Abstract

The temperature-dependence of the crystalline carbon dioxide (phase I) structure, thermodynamics, and mechanical properties are predicted in excellent agreement with experiment over a 200 K temperature range using high-level electronic structure calculations.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/SC/C5SC03014E

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