Abstract
RECENTLY, Dunitz1 proposed a new model for the valence (orientational) defects in ice, the X defect, which he considers to be energetically more favourable than the model we proposed in 1962 (ref. 2), namely, a modified D defect with both molecules rotated. He has also pointed out that the present state of the theory is such that only rough orders of magnitude can be estimated for all the quantities involved. It is in view of this situation that we believe that both models should be considered energetically equivalent, and more elaborate calculations are necessary for a definite answer to the problem. To support this comment we have performed some new calculations, based on our point charge model2, for both Dunitz's X and our modified D defect. The results are given in Table 1.
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References
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COHAN, M., WEISSMAN, J. Valence Defects in Ice. Nature 201, 490 (1964). https://doi.org/10.1038/201490a0
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DOI: https://doi.org/10.1038/201490a0
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