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Quantum chemical study of self-organized water fractals

✍ Scribed by Ye. A. Andreev; I. V. Repyakh

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 499 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:4<767::aid-qua24>3.0.co;2-w

No coin nor oath required. For personal study only.

✦ Synopsis

The energetically possible ways of water condensation at the molecular level were considered. The quantum chemical calculations of the relative stability of elementary modules of the fractal structure without external fields using AM^, C N D ~/ ~, and MNW methods were done. It was shown that C N D 0 / 2 gives the most adequate results for simple water clusters. Condensation energy per molecule was chosen as a criterion of the cluster stability. It was shown that the twisted modules are the stable structures with respect to the water dissociation. In comparing the energies of the icelike and twisted structures, we conclude that the latter may exist under certain conditions.

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