Accurate elemental boiling points from first principles-Reference-Cited by-同舟云学术

Accurate elemental boiling points from first principles

Published:2020 Issue:41 Volume:22 Page:24041-24050
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mewes Jan-Michael¹²³⁴⁵^ORCID,Smits Odile R.⁵⁶⁷⁸⁹

Affiliation:

1. Mulliken Center for Theoretical Chemistry

2. University of Bonn

3. 53115 Bonn

4. Germany

5. Centre for Theoretical Chemistry and Physics

6. The New Zealand Institute for Advanced Study

7. Massey University Auckland

8. 0632 Auckland

9. New Zealand

Abstract

Thermodynamic integration with a DFT Hamiltonian has been used to obtain accurate absolute Gibbs energies of atomic liquids and normal boiling points in excellent agreement with experimental references (MAD < 2%).

Funder

Alexander von Humboldt-Stiftung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02884C

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