Περί του στοιχείου του ύδατος or deductive molecular mechanics of crystalline waterстатья
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Дата последнего поиска статьи во внешних источниках: 26 февраля 2018 г.
Аннотация:The deductive molecular mechanics (DMM) method [1] directly expresses the energy of a system of atoms in terms of the chemical bonds built upon hybrid atomic orbitals. Here we apply it to write down the total energy of the most symmetric crystalline water polymorph – ice X and to study its stability with respect to transition to the paraelectric ice VII with partial occupancy of hydrogen position and/or to the antiferroelectric ice VIII and the transition between the two latter phases. On this route we could establish several statements which can be qualified as theorems of DMM about ices. Further application of the proposed approach can eventually lead to the analytic description of the entire phase diagram of crystalline water (ices).
This work is performed with the support of Volskwagen Stieftung in the frame of trilateral German-Russian-Ukrainian program; grant No 151110.