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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Hydrogen bonded complexes between nitrogen dioxide, nitric acid, nitrous acid and water with SiH3OH and Si(OH)(4)
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Hydrogen bonded complexes between nitrogen dioxide, nitric acid, nitrous acid and water with SiH3OH and Si(OH)(4)

机译：二氧化氮，硝酸，亚硝酸和水与SiH3OH和Si（OH）（4）的氢键配合物

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The inter-conversion of nitrogen oxides and oxy acids on silica surfaces is of major atmospheric importance. As a preliminary step towards rationalising experimental observations, and understanding the mechanisms behind such reactions we have looked at the binding energies of NO2, N2O4, HNO3, HONO and H2O with simple proxies of a silica surface, namely SiH3OH and Si(OH)(4) units. The geometries of these molecular clusters were optimised at both HF/6-311+G(d) and B3LYP/6-311+G(d) level of theory. The SCF energies of the species were determined at the HF/6-311++G(3df,2pd) and B3LYP/6-311++G(3df,2pd) level. The values indicate that nitric acid is by far the most strongly bound species, in agreement with experimental observations. It was also found that the dimer N2O4 is significantly more strongly bound to the Si(OH)(4) and SiH3OH units than NO2 itself. The vibrational frequencies calculated for the hydrogen-bonded complexes are compared to the experimentally observed frequencies of the adsorbed species where possible. [References: 23]
机译：二氧化硅表面上氮氧化物和含氧酸的相互转化对大气至关重要。作为合理化实验观察和了解此类反应背后机理的第一步，我们研究了NO2，N2O4，HNO3，HONO和H2O的结合能以及简单的二氧化硅表面代理SiH3OH和Si（OH）（4 ） 单位。这些分子簇的几何结构在理论的HF / 6-311 + G（d）和B3LYP / 6-311 + G（d）水平都得到了优化。该物种的SCF能量在HF / 6-311 ++ G（3df，2pd）和B3LYP / 6-311 ++ G（3df，2pd）水平下确定。这些值表明，硝酸是迄今为止结合最牢固的物质，与实验观察结果一致。还发现二聚体N2O4比NO2本身更牢固地与Si（OH）（4）和SiH3OH单元键合。在可能的情况下，将计算出的与氢键合的配合物的振动频率与吸附物种的实验观察频率进行比较。 [参考：23]

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