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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Nitric Acid Hydrates: Ab Initio Molecular Study, and RAIR Spectra of the Solids
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The Nitric Acid Hydrates: Ab Initio Molecular Study, and RAIR Spectra of the Solids

机译:硝酸水合物:从头算分子研究和固体的RAIR光谱

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The molecular complexes formed by nitric acid with one, two, and three water molecules have been investigated by high level ab initio calculations. The 3BLYP/aug-cc-pVTZ method and basis set have been used to derive equilibrium geometries and binding energies and to predict the infrared spectra of these complexes. It has been found that the complexes become stable through the formation of several hydrogen bonds. The main one is established between the acid, which acts as a donor, and the first water molecule, but further bonds are created between successive water molecules, with a weaker bond making a closed structure between the last water unit and the acid. Films of nitric acid mono-, di-, and trihydrates (NAM, NAD, and NAT) have been prepared by deposition on a cold surface and annealing to induce crystallization. RAIR spectra have been taken of these films. The spectra are compared to previous investigations, and the assignments of the spectra and the structure of the crystals are discussed. A global good agreement is obtained with previous transmission and RAIR spectra of thin films and extinction spectra of aerosols.
机译:通过高水平的从头算已经研究了硝酸与一,二和三个水分子形成的分子配合物。 3BLYP / aug-cc-pVTZ方法和基集已用于导出平衡几何形状和结合能,并预测这些配合物的红外光谱。已经发现,配合物通过形成几个氢键而变得稳定。主要的是在作为供体的酸与第一个水分子之间建立的,但在连续的水分子之间会形成其他键,较弱的键会在最后一个水单元和酸之间形成闭合结构。硝酸一,二和三水合物(NAM,NAD和NAT)的膜是通过在冷表面上沉积并退火以诱导结晶而制备的。已经拍摄了这些膜的RAIR光谱。将光谱与先前的研究进行比较,并讨论光谱的分配和晶体的结构。先前的薄膜透射光谱和RAIR光谱以及气溶胶的消光光谱获得了全球良好的协议。

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