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4. Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water

Author

Garberoglio, Giovanni, Lissoni, Chiara, Spagnoli, Luca, and Harvey, Allan H.

Subjects
Physics - Chemical Physics, Condensed Matter - Statistical Mechanics
Abstract

We present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of the electronic polarizability is computed from a state-of-the-art intramolecular potential and polarizability surface from the literature, and its small temperature dependence is quantified. The dipolar polarizability is calculated in a similar manner with an accurate literature dipole-moment surface; it differs from the classical result both due to the different molecular geometries sampled at different temperatures and due to the quantization of rotation. We calculate the dipolar contribution independently from spectroscopic information in the HITRAN2020 database and find that the two methods yield consistent results. The resulting first dielectric virial coefficient provides a complete description of the dielectric constant at low density that can be used in humidity metrology and as a boundary condition for new formulations for the static dielectric constant of water and heavy water., Comment: 36 pages, 10 figures

Published
2023
Full Text
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5. Back Cover

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

6. Contributors

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

7. Index

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

14. Chapter Eleven: Comrade Mzwai

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

24. Acknowledgements

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

26. Editorial Note

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

28. Front Cover

Author

Lissoni, Arianna, Soske, Jon, Erlank, Natasha, Nieftagodien, Noor, Badsha, Omar, and Booysen, SusaN

Published
2011

29. Selected Bibliography

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

33. Chapter 13: The Ends of Boycott

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

40. Chapter 7: What They Shot in Alex

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

45. Abbreviations

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

48. Glossary

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

49. Map of South Africa

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

50. Timeline

Author

Heffernan, Anne, Nieftagodien, Noor, Ndlovu, Sifiso Mxolisi, Peterson, Bhekizizwe, Macqueen, Ian, and Lissoni, Arianna

Published
2006

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