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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Photodissociation Spectroscopy of Na(NH3)_n Clusters:Probing the Solvent Coordination
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Infrared Photodissociation Spectroscopy of Na(NH3)_n Clusters:Probing the Solvent Coordination

机译：Na（NH3）_n团簇的红外光解离光谱：探测溶剂配位

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The first mass-selective vibrational spectra have been recorded for Na(NH3)_n clusters.Infrared spectra have been obtained for n=3-8 in the N-H stretching region.The spectroscopic work has been supported by ab initio calculations carried out at both the DFT(B3LYP)and MP2 levels,using a 6-311++G(d,p)basis set.The calculations reveal that the lowest energy isomer for n<=6 consists of a single solvation shell for the NH3 molecules,although in the case of n-5 and 6 there are two-shell isomers that are reasonably close in energy to the single-shell global potential energy minimum.The infrared spectra concur with the ab initio predictions,showing similar spectra for the n=3-6 clusters but a marked change for n=7 and 8.The change in spectroscopic features for n>=7 is indicative of molecules entering a second solvation shell,i.e.,the inner solvation shell around the sodium atom can accommodate a maximum of six NH3 molecules.
机译：记录了Na（NH3）_n团簇的第一批质量选择振动光谱，在NH拉伸区域获得了n = 3-8的红外光谱，并从头计算得到了光谱工作。 DFT（B3LYP）和MP2水平使用6-311 ++ G（d，p）基集。计算结果表明，n <= 6的最低能量异构体由一个单一的NH3分子溶剂化壳组成，尽管在在n-5和6的情况下，有两个壳的异构体，其能量与单壳的全局势能最小值基本相近。红外光谱与从头算相一致，显示n = 3-6的相似光谱团簇但n = 7和8发生明显变化.n> = 7的光谱特征变化表明分子进入第二个溶剂化壳，即钠原子周围的内部溶剂化壳最多可容纳六个NH3分子。

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