Water clusters polyhedral

CLASSIFICATION OF LOW-ENERGY CONFIGURATIONS OF POLYHEDRAL WATER CLUSTERS FROM CUBE UP TO BACKMINSTERFULLERENE... 

Polyhedral water clusters (PWCs) possess a large variety of features that make them extremely convenient and attractive for theoretical analysis of unusual properties of water and ice. One important feature of PWCs is the essential dependence of their properties on the proton subsystem structure. The extensive theoretical analysis of PWCs energy profile was provided by Singer and co-authors and also by Anick." In a number of studies, statistical correlation between the stabilization energy of PWCs and structural characteristics was investigated, using modem quantum-chemical methods. 

METHOD AND RESULTS 2.1 Residual Entropy of Polyhedral Water Clusters... 

Table Combinatorial characteristics of polyhedral water clusters...

Recently we have proposed a decomposition scheme of inter-molecular interaction energy in polyhedral water clusters. Central to the scheme is the concept of effective pair interaction energy (effective H-bond energy). In additive approximation, the interaction energy of any molecular system is equal to the sum of all pair interactions. The effective energy of pair interaction (effective energy of H-bond) is... 

D. J. Anick, Zero point energy of polyhedral water clusters, J. Phys. Chem. A 109, 5596-5601 (2005). 

Anick DJ (2003) Application of database methods to the prediction of B3LYP-optimized polyhedral water cluster geometries and electronic energies. J Chem Phys 119 12442-12456... 

Kirov, M. V. (1996). Conformational combinatorial analysis of polyhedral water clusters. Journal of Structural Chemistry, 37, 84-91. 

Kirov, M. V., Fanourgakis, G. S., Xantheas, S. S. (2008). Identifying the most stable networks in polyhedral water clusters. Chemical Physics Letters, 461,108-188. 

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