Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials-Reference-Cited by-同舟云学术

Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials

Published:2018 Issue: Volume:212 Page:467-497
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Garberoglio Giovanni¹²³⁴⁵^ORCID,Jankowski Piotr⁶⁷⁸⁹,Szalewicz Krzysztof¹⁰¹¹¹²¹³,Harvey Allan H.¹⁴¹⁵¹⁶¹³^ORCID

Affiliation:

1. European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT*)

2. I-38123 Trento

3. Italy

4. Trento Institute for Fundamental Physics and Applications (TIFPA-INFN)

5. I-38213 Trento

6. Faculty of Chemistry

7. Nicolaus Copernicus University in Torun

8. PL-87-100 Torun

9. Poland

10. Department of Physics and Astronomy

11. University of Delaware

12. Newark

13. USA

14. Applied Chemicals and Materials Division

15. National Institute of Standards and Technology

16. Boulder

Abstract

Path-Integral Monte Carlo methods were applied to calculate the second, B(T), and the third, C(T), virial coefficients for water and heavy water from state-of-art flexible potentials.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00092A

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