DOI: 10.1063/1.1783871. Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study

Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study

10.1063/1.1783871

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The centroid molecular dynamics (CMD) method is applied to the study of liquid water in the context of the rigid-body approximation. This rigid-body CMD technique, which is significantly more efficient than the standard CMD method, is implemented on the TIP4P model for water and used to examine isotopic effects in the equilibrium and dynamical properties of liquid H2O and D2O. The results obtained with this approach compare remarkably well with those determined previously with path integrals simulations as well as those obtained from the standard CMD method employing flexible models. In addition, an examination of the impact of quantization on the rotational and librational motion of the water molecule is also reported.

Bibliography

HernÃ¡ndez de la PeÃ±a, L., & Kusalik, P. G. (2004). Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study. The Journal of Chemical Physics, 121(12), 5992â6002.

Authors 2

L. Hernández de la Peña (first)
P. G. Kusalik (additional)

References 42 Referenced 86

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Dates

Type	When
Created	20 years, 11 months ago (Sept. 14, 2004, 8:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 7:29 p.m.)
Indexed	1 year, 2 months ago (May 29, 2024, 7:29 p.m.)
Issued	20 years, 11 months ago (Sept. 22, 2004)
Published	20 years, 11 months ago (Sept. 22, 2004)
Published Print	20 years, 11 months ago (Sept. 22, 2004)

Funders 0

None

BibTeX

@article{Hern_ndez_de_la_Pe_a_2004, title={Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1783871}, DOI={10.1063/1.1783871}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hernández de la Peña, L. and Kusalik, P. G.}, year={2004}, month=sep, pages={5992–6002} }

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