DOI: 10.1063/1.1321769. Accurate partition function and thermodynamic data for water

Accurate partition function and thermodynamic data for water

10.1063/1.1321769

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The partition function, Q, of H216O is calculated by explicit summation of about 10 500 experimental vibration-rotation energy levels and very high accuracy estimates are obtained for the specific heat capacity (Cp), the Gibbs enthalpy function (gef), the Helmholtz function (hcf) and the entropy (S) of gas phase water as a function of temperature. For temperatures above 600 K it is necessary to augment the sum with theoretical estimates of the energy levels. These are obtained from high accuracy variational calculations which are extended to dissociation using a model for rotational levels based on a Padé approximant. Estimates for the partition function and other thermodynamic quantities are obtained for temperatures up to 6000 K and temperature dependent error bars presented. All estimates are highly accurate with the exception of Cp for T&gt;5000 K, for which further work is required.

Bibliography

Vidler, M., & Tennyson, J. (2000). Accurate partition function and thermodynamic data for water. The Journal of Chemical Physics, 113(21), 9766â9771.

Authors 2

Marcus Vidler (first)
Jonathan Tennyson (additional)

References 22 Referenced 116

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{'key': '2024021107032850800_r11'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:42 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 2:04 a.m.)
Indexed	5 months, 1 week ago (March 22, 2025, 4:31 a.m.)
Issued	24 years, 9 months ago (Dec. 1, 2000)
Published	24 years, 9 months ago (Dec. 1, 2000)
Published Print	24 years, 9 months ago (Dec. 1, 2000)

Funders 0

None

BibTeX

@article{Vidler_2000, title={Accurate partition function and thermodynamic data for water}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1321769}, DOI={10.1063/1.1321769}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Vidler, Marcus and Tennyson, Jonathan}, year={2000}, month=dec, pages={9766–9771} }

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