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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental investigation of the complete inner shell hydration energies of Ca ~(2+): Threshold collision-induced dissociation of Ca ~(2+)(H _2O) _x complexes (x = 2-8)
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Experimental investigation of the complete inner shell hydration energies of Ca ~(2+): Threshold collision-induced dissociation of Ca ~(2+)(H _2O) _x complexes (x = 2-8)

机译：Ca〜（2+）完全内壳水合能的实验研究：Ca〜（2 +）（H _2O）_x络合物（x = 2-8）的阈值碰撞诱导解离

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摘要

The sequential bond energies of Ca ~(2+)(H _2O) _x complexes, where x = 1-8, are measured by threshold collision-induced dissociation (TCID) in a guided ion beam tandem mass spectrometer. From an electrospray ionization source that produces an initial distribution of Ca ~(2+)(H _2O) _x complexes where x = 6-8, complexes down to x = 2 are formed using an in-source fragmentation technique. Ca ~(2+)(H _2O) cannot be formed in this source because charge separation into CaOH ~+ and H _3O ~+ is a lower energy pathway than simple water loss from Ca ~(2+)(H _2O) _2. The kinetic energy dependent cross sections for dissociation of Ca ~(2+)(H _2O) _x complexes, where x = 2-9, are examined over a wide energy range to monitor all dissociation products and are modeled to obtain 0 and 298 K binding energies. Analysis of both primary and secondary water molecule losses from each sized complex provides thermochemistry for the sequential hydration energies of Ca ~(2+) for x = 1-8 and the first experimental values for x = 1-4. Additionally, the thermodynamic onsets leading to the charge separation products from Ca ~(2+)(H _2O) _2 and Ca ~(2+)(H _2O) _3 are determined for the first time. Our experimental results for x = 1-6 agree well with previously calculated binding enthalpies as well as quantum chemical calculations performed here. Agreement for x = 1 is improved when the basis set on calcium includes core correlation.
机译：Ca〜（2 +）（H _2O）_x配合物的顺序键能，其中x = 1-8，是通过引导离子束串联质谱仪中的阈值碰撞诱导解离（TCID）测量的。从产生Ca〜（2 +）（H _2O）_x配合物（其中x = 6-8）的初始分布的电喷雾电离源，使用源内裂解技术形成低至x = 2的配合物。 Ca〜（2 +）（H _2O）无法在此源中形成，因为与Ca〜（2 +）（H _2O）_2的简单失水相比，电荷分离为CaOH〜+和H _3O〜+的能量路径较低。 Ca〜（2 +）（H _2O）_x配合物解离的动能依赖截面，其中x = 2-9，在很宽的能量范围内进行检测，以监测所有解离产物，并进行建模以获得0和298 K结合能。对每种大小的配合物的一级和二级水分子损失的分析，为x = 1-8的Ca〜（2+）的连续水合能和x = 1-4的第一个实验值提供了热化学。此外，首次确定了导致从Ca〜（2 +）（H _2O）_2和Ca〜（2 +）（H _2O）_3分离电荷的产物的热力学起点。我们的x = 1-6的实验结果与先前计算的结合焓以及此处进行的量子化学计算非常吻合。当基于钙的基础包括核心相关性时，x = 1的一致性得到改善。

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