Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2358137
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We report converged quantum statistical mechanical simulations of liquid water with the Thole-type Model (version 2.1), Flexible, polarizable (TTM2.1-F) interaction potential for water. Simulations of total length of 600 ps with a 0.05 fs time step for a periodic unit cell of 256 molecules with up to 32 replicas per atom suggest that the quantum effects contribute 1.01 +/- 0.02 kcal/mol to the liquid enthalpy of formation at 298.15 K. They furthermore demonstrate for the first time a quantitative agreement with experiment for the heights and broadening of the intramolecular OH and HH peaks in the radial distribution functions. (c) 2006 American Institute of Physics.
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