Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study
- 22 September 2004
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 121 (12), 5992-6002
- https://doi.org/10.1063/1.1783871
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 H(2)O and D(2)O. 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.Keywords
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