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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...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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American Chemical Society
2023
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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 |
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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 |