论文标题
中性水簇和单一电荷水簇阴离子的量子模拟
Quantum simulations of neutral water clusters and singly-charged water cluster anions
论文作者
论文摘要
我们报告了一项计算研究，对水簇的结构和能量特性，含有20至573个水分子的单含水簇阴离子。我们同时使用了分子自由度的经典和量子描述。水内和分子间相互作用已经通过SPC/F模型进行了建模，而水渗透电子相互作用已通过众所周知的Turi-Borgis电位进行了描述。我们发现，通常，自由度的量子效应很小，但是它们确实会影响群集大小，在该群集内部稳定过量的电子时，当考虑到量子效应时，群集内部稳定下来，在较小的群集大小上发生。
We report a computational study of the structural and energetic properties of water clustersand 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 via 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.
