Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 127, Issue 14, Pages 5246-5251Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja0424676
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Quantum and classical simulations are carried out on model water systems over a wide range of temperatures, from 100 to -35 degrees C. A detailed examination of the equilibrium and dynamical properties of liquid water is presented, together with a discussion of the interplay between quantum mechanical tunneling and dynamics. The study shows that quantum effects are essential for a description of the dynamical behavior of liquid water, particularly in the low-temperature (supercooled) region. The similarities and differences between quantum effects and the effects associated with increasing the temperature are explicitly characterized.
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