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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Al_3O_n and Al_3O_n~- (n = 1 - 3) Clusters: Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges
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Al_3O_n and Al_3O_n~- (n = 1 - 3) Clusters: Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges

机译：Al_3O_n和Al_3O_n〜-（n = 1-3）团簇：结构，光电子能谱，谐波振动频率和原子电荷

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摘要

Structure and bonding in Al_3O_n and Al_3O_n~- aluminum oxide clusters where n = 1 - 3 are studied with electronic structure calculations and are compared with some experimental results. Geometry optimizations with the B3LYP/6-311+G(2d,p) density functional method produced minima which were verified with frequency calculations. Several initial geometries and distinct spin multiplicities were considered for each case. The most stable anionic structres from density functional calculations were confirmed with additional geometry optimizations at the QCISD level. Equilibrium geometries, harmonic frequencies, and atomic charges are presented. These results, in combination with previous assignments of anion photoelectron spectra, provide a consistent explanation for changes in isomerization energies between anionic and neutral species.
机译：通过电子结构计算研究了n = 1-3的Al_3O_n和Al_3O_n〜-氧化铝簇的结构和键合，并与一些实验结果进行了比较。使用B3LYP / 6-311 + G（2d，p）密度泛函方法进行的几何优化产生了最小值，并通过频率计算进行了验证。对于每种情况，考虑了几种初始几何形状和不同的自旋多重性。通过在QCISD级别上进行的其他几何优化，可以确定密度函数计算中最稳定的阴离子结构。给出了平衡几何形状，谐波频率和原子电荷。这些结果与阴离子光电子能谱的先前分配相结合，为阴离子和中性物质之间异构化能的变化提供了一致的解释。

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