DOI: 10.1063/1.1555630. Hydrogen bonding in solid ammonia from <i>ab initio</i> calculations

Hydrogen bonding in solid ammonia from ab initio calculations

10.1063/1.1555630

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have carried out ab initio simulations on the ambient pressure phase I of solid ammonia, and on the high-pressure phase IV. Our plane-wave pseudopotential calculations yield very good agreement with existing structural data, lattice energies, and equations of state. We have also studied the tendency toward symmetrization of the hydrogen bonds at high pressures and find that, unlike pure ice, this process should not occur at experimentally achievable pressures, i.e., &lt;300 GPa. Moreover, our results show that ammonia IV does not contain a bifurcated hydrogen bond, as has previously been suggested.

Bibliography

Fortes, A. D., Brodholt, J. P., Wood, I. G., & VoÄadlo, L. (2003). Hydrogen bonding in solid ammonia from ab initio calculations. The Journal of Chemical Physics, 118(13), 5987â5994.

Authors 4

A. D. Fortes (first)
J. P. Brodholt (additional)
I. G. Wood (additional)
L. Vočadlo (additional)

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Dates

Type	When
Created	22 years, 5 months ago (March 20, 2003, 6:17 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 6:08 a.m.)
Indexed	1 year, 3 months ago (May 24, 2024, 1:37 p.m.)
Issued	22 years, 5 months ago (April 1, 2003)
Published	22 years, 5 months ago (April 1, 2003)
Published Print	22 years, 5 months ago (April 1, 2003)

Funders 0

None

BibTeX

@article{Fortes_2003, title={Hydrogen bonding in solid ammonia from ab initio calculations}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1555630}, DOI={10.1063/1.1555630}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fortes, A. D. and Brodholt, J. P. and Wood, I. G. and Vočadlo, L.}, year={2003}, month=apr, pages={5987–5994} }

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  "abstract": "<jats:p>We have carried out ab initio simulations on the ambient pressure phase I of solid ammonia, and on the high-pressure phase IV. Our plane-wave pseudopotential calculations yield very good agreement with existing structural data, lattice energies, and equations of state. We have also studied the tendency toward symmetrization of the hydrogen bonds at high pressures and find that, unlike pure ice, this process should not occur at experimentally achievable pressures, i.e., &amp;lt;300 GPa. Moreover, our results show that ammonia IV does not contain a bifurcated hydrogen bond, as has previously been suggested.</jats:p>",
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