水分子结构有多灵活？晶体结构和势能面分析。
How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface.
机构信息
Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, 11000, Serbia.
Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia.
出版信息
Phys Chem Chem Phys. 2020 Feb 19;22(7):4138-4143. doi: 10.1039/c9cp07042g.
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol-1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
从 CSD 中存档的晶体结构中提取的水分子在键角和键长方面都有相对较大的变化范围。在 CCSD(T)/CBS 水平上进行的高精度从头计算预测了在很宽的范围内，键角和键长可能会发生能量上低成本（±1 kcal mol-1）的变化，分别从 96.4°到 112.8°和从 0.930 Å 到 0.989 Å。
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