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Quantum chemical study of self‐organized water fractals
Author(s) -
Andreev Ye. A.,
Repyakh I. V.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:4<767::aid-qua24>3.0.co;2-w
Subject(s) - mndo , cndo/2 , quantum chemical , condensation , molecule , fractal , cluster (spacecraft) , chemistry , dissociation (chemistry) , computational chemistry , quantum , stability (learning theory) , quantum chemistry , thermodynamics , structural stability , chemical physics , statistical physics , physics , quantum mechanics , mathematics , organic chemistry , mathematical analysis , supramolecular chemistry , structural engineering , machine learning , computer science , engineering , programming language
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 1, CNDO /2, and MNDO methods were done. It was shown that CNDO /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. © 1996 John Wiley & Sons, Inc.