Cargando…

Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles

[Image: see text] The cross second virial coefficients B(12) for the interactions of water (H(2)O) with molecular hydrogen (H(2)) and of hydrogen sulfide (H(2)S) with H(2) were obtained at temperatures in the range from 150 to 2000 K from new intermolecular potential energy surfaces (PESs) for the r...

Descripción completa

Detalles Bibliográficos
Autor principal: Hellmann, Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510380/
https://www.ncbi.nlm.nih.gov/pubmed/37736252
http://dx.doi.org/10.1021/acs.jced.3c00300
_version_ 1785107957668642816
author Hellmann, Robert
author_facet Hellmann, Robert
author_sort Hellmann, Robert
collection PubMed
description [Image: see text] The cross second virial coefficients B(12) for the interactions of water (H(2)O) with molecular hydrogen (H(2)) and of hydrogen sulfide (H(2)S) with H(2) were obtained at temperatures in the range from 150 to 2000 K from new intermolecular potential energy surfaces (PESs) for the respective molecule pairs. The PESs are based on interaction energies determined for about 12 000 configurations of each molecule pair employing different high-level quantum-chemical ab initio methods up to coupled cluster with single, double, triple, and perturbative quadruple excitations [CCSDT(Q)]. Furthermore, the interaction energies were corrected for scalar relativistic effects. Both classical and semiclassical values for B(12) were extracted from the PESs using the Mayer-sampling Monte Carlo approach. While our results for the H(2)O–H(2) system validate the older first-principles results of Hodges et al. [J. Chem. Phys. 2004, 120, 710–720], B(12) for the H(2)S–H(2) system was, to the best of our knowledge, hitherto neither measured experimentally nor predicted from first principles.
format Online
Article
Text
id pubmed-10510380
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-105103802023-09-21 Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles Hellmann, Robert J Chem Eng Data [Image: see text] The cross second virial coefficients B(12) for the interactions of water (H(2)O) with molecular hydrogen (H(2)) and of hydrogen sulfide (H(2)S) with H(2) were obtained at temperatures in the range from 150 to 2000 K from new intermolecular potential energy surfaces (PESs) for the respective molecule pairs. The PESs are based on interaction energies determined for about 12 000 configurations of each molecule pair employing different high-level quantum-chemical ab initio methods up to coupled cluster with single, double, triple, and perturbative quadruple excitations [CCSDT(Q)]. Furthermore, the interaction energies were corrected for scalar relativistic effects. Both classical and semiclassical values for B(12) were extracted from the PESs using the Mayer-sampling Monte Carlo approach. While our results for the H(2)O–H(2) system validate the older first-principles results of Hodges et al. [J. Chem. Phys. 2004, 120, 710–720], B(12) for the H(2)S–H(2) system was, to the best of our knowledge, hitherto neither measured experimentally nor predicted from first principles. American Chemical Society 2023-08-23 /pmc/articles/PMC10510380/ /pubmed/37736252 http://dx.doi.org/10.1021/acs.jced.3c00300 Text en © 2023 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Hellmann, Robert
Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title_full Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title_fullStr Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title_full_unstemmed Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title_short Cross Second Virial Coefficients of the H(2)O–H(2) and H(2)S–H(2) Systems from First-Principles
title_sort cross second virial coefficients of the h(2)o–h(2) and h(2)s–h(2) systems from first-principles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510380/
https://www.ncbi.nlm.nih.gov/pubmed/37736252
http://dx.doi.org/10.1021/acs.jced.3c00300
work_keys_str_mv AT hellmannrobert crosssecondvirialcoefficientsoftheh2oh2andh2sh2systemsfromfirstprinciples