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Abstract
The soft-core repulsive interaction together with a Gaussian repulsive interaction are used to reproduce major features of the structure of liquid water, both in direct and reciprocal space, by Monte Carlo and integral equation theories. The study reveals that the structure of liquid water is determined, within the model studied here, by the competition of the two repulsive cores, which results in a two-fold spatial distribution, very reminiscent of the two-state water model proposed by many authors. The fact is that many of the structural features of water could be reproduced without any recourse to direct attractive interactions, such as directional hydrogen bonds, and appear to be the result of long-range competing packing correlations, as witnessed by the particular features of the structure factor. The Hypernetted-Chain integral equation is able to reproduce very accurately the most important features of the experimental structure of room temperature water, whereas the Percus–Yevick approximation fails to reach this state point. A high-temperature study shows that this failure is related to the insufficient diagrammatic structure of this closure.
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