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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on Stable Small Clusters of Oxalic Acid with Ammonia and Water
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Theoretical Study on Stable Small Clusters of Oxalic Acid with Ammonia and Water

机译：草酸与氨和水稳定形成的小簇的理论研究

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摘要

Thermodynamically stable small clusters of oxalic acid (CO_2H)_2, ammonia (NH_3), and water (H_2O) are studied through quantum chemical calculations. The (CO_2H)_2?NH_3 core system with up to three waters of hydration was examined by B3LYP density functional theory and MP2 molecular orbital theory with the aug-cc-pVDZ basis set. The (CO_2H)_2?NH_3 core complexes are observed to hydrogen bond strongly and should be found in appreciably significant concentrations in the atmosphere. Subsequent hydration of the (CO_2H)_2?NH_3 core, however, is found to be somewhat prohibitive under ambient conditions. Relative populations of the examined clusters are predicted and the binding patterns detailed. Atmospheric implications related to new particle formations are discussed.
机译：通过量子化学计算研究了草酸（CO_2H）_2，氨（NH_3）和水（H_2O）的热力学稳定小簇。通过B3LYP密度泛函理论和具有aug-cc-pVDZ基集的MP2分子轨道理论，研究了具有多达三个水合水的（CO_2H）_2→NH_3核心系统。观察到（CO_2H）_2→NH_3核心配合物具有很强的氢键作用，应在大气中以相当高的浓度发现。但是，在环境条件下，随后的（CO_2H）_2→NH_3核的水合作用被认为是禁止的。预测被检查簇的相对种群，并详细描述结合模式。讨论了与新粒子形成有关的大气影响。

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