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首页> 外文期刊>The Journal of Chemical Physics >Structures,energies,and spectra of aqua-silver(I) complexes
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Structures,energies,and spectra of aqua-silver(I) complexes

机译：水银（I）配合物的结构，能量和光谱

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Owing to the utility of redox phenomena of silver in many chemical systems,it is important to understand the coordination chemistry of Ag~+ ion and hence the hydration structure.The lowest-energy conformations of Ag~+(H_2O)_1-6 are sensitive to the calculation method emplolyed.The coordination number (N_c) of Ag~+(H_2O)_n is predicted to be 2 for n=2-6 at the density functional theory level,while the N_c for n=3-5 is 3,and that for n=6 is 4 at the second-order Moller-Plesse perturbation level.Further accurate anlysis based on coupled-cluster singles and doubles theory with perturbative corrections for triple excitations agrees with the MP2 results except that N_c of 4 is also as competitive as N_c of 3 for n=5.To dientify the correct N_c,it would be useful to facilitate the IR experimental characterization.We thus provide the OH spectra for various possible structures.It is interesting to note that the hydration chemistry of Ag~+ ion is somewhat different from that of alkali metal ons.
机译：由于银在许多化学系统中都具有氧化还原现象，因此了解Ag〜+离子的配位化学及其水合结构非常重要。Ag〜+（H_2O）_1-6的最低能级构象敏感在密度泛函理论水平上，对于n = 2-6，Ag〜+（H_2O）_n的配位数（N_c）预测为2，而对于n = 3-5，N_c的配位数为3，在二阶Moller-Plesse摄动水平下n = 6的值为4。基于偶合双偶和偶合理论的精确分析以及对三重激发的摄动校正与MP2结果一致，不同之处在于N_c 4也等于当n = 5时，N_c为3时具有竞争性。为了确定正确的N_c，有助于IR实验表征。因此，我们提供了各种可能结构的OH光谱。有趣的是，Ag〜的水合化学+离子与碱金属离子有所不同。

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