Enhanced stability of ion–clathrate structures for magic number water clusters
Enhanced stability of ion–clathrate structures for magic number water clusters
复制标题
增强幻数水簇离子包合物结构的稳定性
DOI：
10.1063/1.450172
复制
发表时间：
1986
影响因子：
4.4
通讯作者：
Hideki Tanaka
中科院分区：
文献类型：
--
作者：
U. Nagashima;H. Shinohara;N. Nishi;Hideki Tanaka
利用氩原子在11.83 eV处的共振线发射进行了水分子团簇的近阈值真空紫外光电离。即使在这个阈值光电离中，也首次观察到团簇离子（H2O）21H+处的众所周知的强度异常，并且具有非常小的过剩能量。基于MonteCarlo模拟以及我们以前对（H2O）20NH+4离子稳定性的研究，给出了具有增强结构稳定性（幻数）的水团簇离子（H2O）21H+和（H2O）28H+的结构.在200、150、100和50 K的温度下，对离子化水团簇（H2O）nH+在n=21和n=28附近进行了Monte Carlo计算，其中包括H3O+离子和中性H2O分子之间的离子氢键相互作用。团簇（H2O）21 H+和（H2O）28 H+的结合能比它们的邻居大，尽管后者的增强有点温度依赖性。计算S…
The near threshold vacuum‐UV photoionization of water clusters has been performed by using a resonance line emission of argon at 11.83 eV. The well‐known intensity anomaly at the cluster ion (H2O)21H+ is observed even in this threshold photoionization, for the first time, with very small excess energy. Structures for the water cluster ions (H2O)21H+ and (H2O)28H+ which exhibit enhanced structural stability (magic number), are presented based on Monte Carlo simulations as well as on the analogy of our previous study on the stability of the (H2O)20NH+4 ion. The Monte Carlo calculations are carried out at the temperatures of 200, 150, 100, and 50 K for the ionized water clusters (H2O)nH+ around n=21 and also around n=28, which includes the ionic hydrogen‐bond interactions between an H3O+ ion and neutral H2O molecules. The clusters (H2O)21H+ and (H2O)28H+ have greater binding energies per molecule than their neighbors although the enhancement of the latter is somewhat temperature dependent. The calculations s...