PHOTOELECTRON-SPECTRA OF THE HYDRATED IODINE ANION FROM MOLECULAR-DYNAMICS SIMULATIONS
PHOTOELECTRON-SPECTRA OF THE HYDRATED IODINE ANION FROM MOLECULAR-DYNAMICS SIMULATIONS
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DOI：
10.1063/1.465203
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发表时间：
1993-08-15
影响因子：
4.4
通讯作者：
GARRETT, BC
中科院分区：
文献类型：
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作者：
DANG, LX;GARRETT, BC
本文首次用分子动力学方法计算了离子团簇I-(H2O)n，(n=1-15)的垂直电子结合能。在这些研究中，我们使用了Dang[J.Chem]最近提出的极化水模型。太棒了。97、2659(1992)]。我们构造了离子-水势，使离子团簇的连续结合能、水化热和离子水溶液的结构性质与实验结果相一致。模拟的垂直电子结合能与Markovich，Giniger，Levin和Cheshnovsky最近的光电子能谱实验数据吻合得很好[J。太棒了。95,9416(1991)]。有趣的是，当n大于或等于6时，我们得到了离子团簇i-(H2O)n的配位数为4到5。根据Markovich等人预测的能量性质，这一结果小于配位数，本文讨论了造成这种差异的可能原因。此外，我们的模拟将碘离子放置在水团簇的表面。这项研究证明了分子动力学技术的有效性，并提供了团簇中离子溶剂化的详细图像。
In this paper, we present the first calculations, based on molecular dynamics techniques, of vertical electron binding energies for the ionic clusters I- (H2O)n, (n=1-15). In these studies, we employ the polarizable water model developed recently by Dang [J. Chem. Phys. 97, 2659 (1992)]. We construct the ion-water potential so that the successive binding energies for the ionic clusters, the hydration enthalpy, and the structural properties of the aqueous ionic solution agree with the results obtained from experiments. The simulated vertical electron binding energies compare well with recent data from photoelectron spectroscopy experiments by Markovich, Giniger, Levin, and Cheshnovsky [J. Chem. Phys. 95, 9416 (1991)]. Interestingly, we obtain coordination numbers of 4 to 5 for the ionic clusters, I- (H2O)n, for n greater-than-or-equal-to 6. This result is smaller than the coordination number, based on the energetic properties predicted by Markovich et al Possible reasons for this discrepancy are discussed in the paper. Furthermore, our simulations place the iodine anion on the surface of the water clusters. This study demonstrates the usefulness of the molecular dynamics technique and provides a detailed picture of the ion solvation in clusters.