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首页> 外文期刊>The Journal of Chemical Physics >Theoretical assignments of the photo-dissociation excitation spectra of Mg+ ion complexes with water clusters: Multi-reference Cl studies
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Theoretical assignments of the photo-dissociation excitation spectra of Mg+ ion complexes with water clusters: Multi-reference Cl studies

机译：具有水团簇的Mg +离子络合物的光解离激发光谱的理论分配：多参考Cl研究

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Implementing the ab initio molecular orbital (MO) method, electronic excitation energies of Mg+(H2O)(n) clusters have been calculated in order to analyze the photo-dissociation excitation spectra reported by Fuke and his co-workers. Observed bands for n less than or equal to 2 are assigned to the s-->p transitions of the most stable isomer of Mg+(H2O)(n), with all waters directly bended to the metal ion. For n=3, n=4 and 5, the dominant bands are also those of the most stable isomer, [Mg+(H2O)(3)](H2O)(n-3), which has three water molecules in the first hydration shell. There are, however, shoulders and weak peaks in the experimental spectra, and calculations prove that these are due to the s-->p transitions of less stable isomers. The calculated spectra strongly indicate the coexistence of a few isomers for n greater than or equal to 3 in molecular beam experiments. (C) 1998 American Institute of Physics. [References: 27]
机译：实施从头算分子轨道（MO）方法，已计算Mg +（H2O）（n）团簇的电子激发能，以便分析Fuke及其同事报道的光解离激发光谱。观察到的n小于或等于2的谱带分配给Mg +（H2O）（n）最稳定的异构体的s-> p跃迁，所有水都直接弯曲成金属离子。对于n = 3，n = 4和5，主能带也是最稳定的异构体[Mg +（H2O）（3）]（H2O）（n-3）的能带，在第一次水合作用中有三个水分子贝壳。但是，实验光谱中有肩峰和弱峰，计算证明这是由于不稳定的异构体的s→p跃迁所致。计算得出的光谱强烈表明分子束实验中n大于或等于3的几种异构体共存。 （C）1998美国物理研究所。 [参考：27]

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