Gijón A, Hernández E R
Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Campus de Cantoblanco, 28049 Madrid, Spain.
Phys Chem Chem Phys. 2022 Jun 15;24(23):14440-14451. doi: 10.1039/d2cp01088g.
We report a computational study of the structural and energetic properties of water clusters and singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the molecular degrees of freedom. Water intra and inter-molecular interactions have been modelled through the SPC/F model, while the water-excess electron interaction has been described the well-known Turi-Borgis potential. We find that in general the quantum effects of the water degrees of freedom are small, but they do influence the cluster-size at which the excess electron stabilises inside the cluster, which occurs at smaller cluster sizes when quantum effects are taken into consideration.
我们报告了一项关于包含20至573个水分子的水团簇和单电荷水团簇阴离子的结构与能量性质的计算研究。我们对分子自由度同时采用了经典描述和量子描述。水分子内和分子间的相互作用通过SPC/F模型进行建模，而水与过量电子的相互作用则用著名的Turi-Borgis势来描述。我们发现，一般来说，水分子自由度的量子效应较小，但它们确实会影响过量电子在团簇内部稳定时的团簇大小，当考虑量子效应时，这种稳定发生在较小的团簇尺寸下。
