论文标题
在星际介质中，寻求甲基甲烷的合理形成途径：一种最先进的量子化学方法和动力学方法
The quest for a plausible formation route of formyl cyanide in the interstellar medium: a state-of-the-art quantum-chemical and kinetic approach
论文作者
论文摘要
假定星际复合物有机分子（ICOM）主要是在尘土表面上形成的。但是，星际培养基（ISM）中的中性气相反应可以发挥重要作用。在本文中，通过研究醛和氰基激进的反应，我们表明甲醛（Ch $ _2 $ o）和乙醛（Ch $ _3 $ CHO）都可以导致甲酰基氰化物（HCOCN）的形成。由于准确的量子化学计算，然后进行速率恒定评估，我们已经能够建议并验证形成HCOCN的有效机制，这是ISM中观察到的分子之一。有趣的是，从CH $ _2 $ O开始的机制在低温下非常有效，而涉及CH $ _3 $ CHO的机制在200 K以上的温度下变得更有效。
Interstellar complex organic molecules (iCOMs) are assumed to be mainly formed on dust-grain surfaces. However, neutral gas-phase reactions in the interstellar medium (ISM) can play an important role. In this paper, by investigating the reaction between aldehydes and the cyano radical, we show that both formaldehyde (CH$_2$O) and acetaldehyde (CH$_3$CHO) can lead to the formation of formyl cyanide (HCOCN). Owing to accurate quantum-chemical computations followed by rate constant evaluations, we have been able to suggest and validate an effective mechanism for the formation of HCOCN, one of the molecules observed in the ISM. Quite interestingly, the mechanism starting from CH$_2$O is very effective at low temperature, while that involving CH$_3$CHO becomes more efficient at temperatures above 200 K.
