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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Characterization of the Icosahedral Shell Closing in Cl~-·H_2O·Ar_n (1 ≤ n ≤ 13) Clusters
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Infrared Characterization of the Icosahedral Shell Closing in Cl~-·H_2O·Ar_n (1 ≤ n ≤ 13) Clusters

机译：Cl〜-H_2O·Ar_n（1≤n≤13）团簇的二十面体壳闭合的红外表征

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摘要

The mid-infrared predissociation spectra of Cl~-·H_2O·Ar_n clusters are dominated by an intense band that is due to excitation of the ionic H-bonded OH stretching vibration. The shape of this band is found to be quite sensitive to the number of attached argon atoms, becoming incrementally narrower until n = 11, the size at which a strong "magic number" appears in the cluster intensity profile. This observation is consistent with the formation of a capped icosahedral structure where the water molecule replaces one argon atom in the closed shell Cl~-·Ar_(12) structure. This conjecture is supported by a theoretical study of the Cl~-·H_2O·Ar_n structures using a simulated annealing procedure. These calculations find only one isomeric form for n = 11 but identify several distinct local minima for n ≠ 11. We recover the qualitative features of the band envelopes by calculating the electrostatic effects of the various isomeric forms on the potential energy surface describing the motion of a hydrogen atom toward the chloride ion.
机译：Cl_-·H_2O·Ar_n团簇的中红外预离解谱由一个强带支配，该强带是由于离子氢键合的OH拉伸振动的激发而产生的。发现该带的形状对所连接的氩原子的数目非常敏感，逐渐变窄直到n = 11，在团簇强度分布图中出现强“魔数”的大小。这一观察结果与封闭的二十面体结构的形成是一致的，在封闭的二十面体结构中，水分子取代了封闭壳Cl〜-·Ar_（12）结构中的一个氩原子。使用模拟退火程序对Cl〜-H_2O·Ar_n结构进行的理论研究支持了这一推测。这些计算仅找到n = 11的一种同分异构形式，但确定n≠11的几个不同的局部最小值。我们通过计算描述能量运动的势能面上的各种异构形式的静电效应，恢复了带包络的定性特征。氢原子朝向氯离子。

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