DOI: 10.1063/1.435642. Intermolecular potentials and the simulation of liquid water

Intermolecular potentials and the simulation of liquid water

10.1063/1.435642

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A recently proposed intermolecular potential for the (H2O)2 dimer, obtained in part by fitting to the second virial coefficient of steam, is used in a molecular dynamics simulation of liquid water. The calculated distribution of oxygen atoms is compared with the distribution of molecular centers derived from x-ray data. Agreement with experiment is somewhat worse than for the CI model of Clementi and his co-workers.

Bibliography

McDonald, I. R., & Klein, M. L. (1978). Intermolecular potentials and the simulation of liquid water. The Journal of Chemical Physics, 68(11), 4875â4877.

Authors 2

I. R. McDonald (first)
M. L. Klein (additional)

References 20 Referenced 37

{'key': '2024020916461596400_r1', 'first-page': '1', 'volume': '31', 'year': '1975', 'journal-title': 'Adv. Chemical Phys.'} / Adv. Chemical Phys. (1975)
{'key': '2024020916461596400_r1a', 'first-page': '97', 'volume': '278', 'year': '1977', 'journal-title': 'Phil. Trans. R. Soc. B'} / Phil. Trans. R. Soc. B (1977)
{'key': '2024020916461596400_r2'}
10.1007/BF00549690 / Theor. Chim. Acta (1975)
10.1063/1.432402 / J. Chem. Phys. (1976)
10.1063/1.432539 / J. Chem. Phys. (1976)
10.1063/1.432162 / J. Chem. Phys. (1976)
10.1063/1.1681229 / J. Chem. Phys. (1974)
10.1063/1.431307 / J. Chem. Phys. (1975)
10.1063/1.435738 / J. Chem. Phys. (1978)
10.1103/PhysRevA.10.368 / Phys. Rev. A (1974)
10.1080/00268977700100921 / Mol. Phys. (1977)
10.1080/00268977700102361 / Mol. Phys. (1977)
{'key': '2024020916461596400_r11', 'first-page': '2268', 'volume': '55', 'year': '1971', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1971)
10.1021/ja00465a001 / J. Am. Chem. Soc. (1977)
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10.1103/PhysRevB.14.1758 / Phys. Rev. B (1976)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. (1977)
{'key': '2024020916461596400_r16'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:38 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:41 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 12:25 a.m.)
Issued	47 years, 3 months ago (June 1, 1978)
Published	47 years, 3 months ago (June 1, 1978)
Published Print	47 years, 3 months ago (June 1, 1978)

Funders 0

None

BibTeX

@article{McDonald_1978, title={Intermolecular potentials and the simulation of liquid water}, volume={68}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.435642}, DOI={10.1063/1.435642}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McDonald, I. R. and Klein, M. L.}, year={1978}, month=jun, pages={4875–4877} }

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