Ha. Stern et Bj. Berne, Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model, J CHEM PHYS, 115(16), 2001, pp. 7622-7628
We examine quantum effects in liquid water at ambient conditions by perform
ing path-integral molecular dynamics simulations of a flexible, polarizable
water model that was parameterized from ab initio calculations. The quantu
m liquid is less structured and has a smaller binding energy, in accord wit
h previous simulations. The difference between the quantum and classical li
quid binding energies (similar to1.5 kcal/mol) is in reasonable agreement w
ith a simple harmonic model, and is somewhat larger than previous estimates
in the literature. Quantum effects do not appear to significantly modify t
he average induced dipole moment for a polarizable model, although the dist
ribution is broader, especially for the component along the C-2 axis of sym
metry. (C) 2001 American Institute of Physics.