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首页> 外文期刊>The Astrophysical Journal. Supplement Series >Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?
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Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?

机译：HCN可以负责地球原始气氛中的甲酰胺合成吗？

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摘要

The forward and reverse H2O + HCN HCONH2 global reactions were studied along temperatures from 200 to 4000 K. Equilibrium geometries and vibrational frequencies were obtained from calculations at the Coupled Cluster theory with single and double excitations (CCSD)/cc-pVDZ level; whereas enthalpies, Gibbs energies, and thermal rate constants were achieved by means of the CCSD(T)/CBS//CCSD/cc-pVDZ combined treatment. The estimates performed considering physical and chemical conditions proposed for the primitive atmosphere of Earth indicate that the formamide concentration might be 3.0?4.4 times larger than the one for HCN at 700 K, suggesting that this forward gas phase reaction could provide an efficient production route for formamide during an age just before the formation of early oceans. This route is also considerably fast once the chemical equilibrium is attained in some decades at this temperature. In short, our research reinforces that more complex organic compounds, such as formamide, could be synthetized in the Earth?s primordial atmosphere, even considering a neutral atmosphere scenario composed mainly by H2O, CO2, and some N-2.
机译：向前和反向H 2 O + HCN HCONH2沿200至4000K的温度研究全局反应。从耦合簇理论的计算，单一和双激发（CCSD）/ CC-PVDZ水平的计算获得平衡几何形状和振动频率;虽然通过CCSD（T）/ CBS // CCSD / CC-PVDZ组合治疗实现了焓，GIBBS能量和热速率常数。考虑到地球原始气氛提出的物理和化学条件表明甲酰胺浓度的估计表明，甲酰胺浓度可能比700克的HCN大3.0倍，表明该前进气相反应可以提供有效的生产路线甲酰胺在年龄在形成早期海洋之前。一旦在该温度下几十年达到化学平衡，这条路线也很快。简而言之，我们的研究强化了可以在地球的原始气氛中合成更复杂的有机化合物，例如甲酰胺，甚至考虑主要由H 2 O，CO2和一些N-2组成的中性气氛场景。

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