Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 115, Issue 16, Pages 7622-7628Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1407287
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We examine quantum effects in liquid water at ambient conditions by performing path-integral molecular dynamics simulations of a flexible, polarizable water model that was parameterized from ab initio calculations. The quantum liquid is less structured and has a smaller binding energy, in accord with previous simulations. The difference between the quantum and classical liquid binding energies (similar to1.5 kcal/mol) is in reasonable agreement with a simple harmonic model, and is somewhat larger than previous estimates in the literature. Quantum effects do not appear to significantly modify the average induced dipole moment for a polarizable model, although the distribution is broader, especially for the component along the C-2 axis of symmetry. (C) 2001 American Institute of Physics.
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