摘要: Polyhedral water clusters (PWCs) are cage-like (H2O)n where every O participates in exactly three H bonds. For a database of 83 PWCs, 8 < or = n 20, geometry was optimized and zero point energy (ZPE) calculated at the B3LYP/6-311++G** level. ZPE correlates negatively with electronic (E0): each increase 1 kcal/mol E0 corresponds to decrease about 0.11 ZPE. n, set four connectivity parameters accounts for 98% more variance Linear regression against this gives an RMS error 0.13 kcal/mol. The contributions from stretch modes only (ZPE(S)) torsional (ZPE(T)) also correlate strongly other.
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