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首页> 外文期刊>The Journal of Chemical Physics >Hydrogenated and deuterated iron clusters: Infrared spectra and density functional calculations
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Hydrogenated and deuterated iron clusters: Infrared spectra and density functional calculations

机译：氢化和氘化的铁团簇：红外光谱和密度泛函计算

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Iron clusters react sequentially with hydrogen molecules to form multiply hydrogenated products. The increases in cluster ionization potential upon reaction verify that hydrogen chemisorbs dissociatively to form iron cluster-hydride complexes, FenHm. At low source temperatures, the cluster-hydride complexes take up additional hydrogen molecules which are shown to be physisorbed onto the underlying FenHm complexes to form FenHm(H-2)(p) species. The infrared spectra of FenHm and FenDm (n=9-20) were obtained by the photodissociation action spectroscopic method in which depletion of the FenHm(H-2)(p) and FenDm(D-2)(p) species was the signature of absorption. The spectra, recorded in the 885-1090 cm(-1) region, consist of several overlapping bands, each approximately 20 cm(-1) in width. The dissimilarity of each FenHm(H-2)(p) spectrum with the corresponding FenDm(D-2)(p) spectrum indicates that the carrier involves hydrogen and is not merely due to absorption by the underlying iron cluster. Density functional calculations were performed on model complexes, Fe13H14 and Fe13D14, the iron portion of which was assumed to have T-h symmetry. The infrared-active vibrational frequencies involving hydrogen bending and deuterium stretching are predicted to lie within the experimental frequency range of the experiment, well removed from the skeletal modes of the underlying iron cluster. The complexity of the observed spectra as compared to simulations based on the assumed thigh-symmetry) model imply that the experimentally produced complexes possess low symmetry. (C) 1998 American Institute of Physics. [S0021-9606(98)01148-9]. [References: 45]
机译：铁簇与氢分子顺序反应形成多重氢化产物。反应后团簇电离电势的增加证明氢化学解离吸附形成铁团簇-氢化物络合物FenHm。在低源温度下，团簇-氢化物配合物吸收了另外的氢分子，这些氢分子被物理吸附在下面的FenHm配合物上，形成FenHm（H-2）（p）物质。 FenHm和FenDm（n = 9-20）的红外光谱是通过光解作用光谱法获得的，其中FenHm（H-2）（p）和FenDm（D-2）（p）物种的耗尽是特征的吸收。记录在885-1090 cm（-1）区域中的光谱由几个重叠带组成，每个带的宽度大约为20 cm（-1）。每个FenHm（H-2）（p）谱图与相应的FenDm（D-2）（p）谱图之间的差异表明，载体涉及氢，而不仅仅是由于其下方的铁簇吸收了氢。对模型络合物Fe13H14和Fe13D14进行密度泛函计算，假设它们的铁部分具有T-h对称性。涉及氢弯曲和氘拉伸的红外活性振动频率预计在该实验的实验频率范围内，并且已从基础铁簇的骨架模式中完全消除。与基于假定的大腿对称性模型的模拟相比，观察到的光谱的复杂性意味着实验产生的配合物具有低对称性。 （C）1998美国物理研究所。 [S0021-9606（98）01148-9]。 [参考：45]

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