对星际介质中甲酰氰化物合理形成路线的探索：最先进的量子化学和动力学方法
The quest for a plausible formation route of formyl cyanide in the interstellar medium: a state-of-the-art quantum-chemical and kinetic approach
摘要：
星际复杂有机分子（iCOMs）被认为主要形成于尘埃颗粒表面。然而，星际介质（ISM）中的中性气相反应可以发挥重要作用。本文通过研究醛与氰基自由基的反应，发现甲醛（CH $_2$ O）和乙醛（CH $_3$ CHO）都能生成甲酰基氰（HCOCN）。由于精确的量子化学计算，然后速率常数的评估，我们已经能够建议和验证的HCOCN，在ISM中观察到的分子之一的形成的有效机制。有趣的是，CH $_2$ O的反应机理在低温下非常有效，而CH $_3$ CHO的反应机理在高于200 K的温度下更加有效.
英文摘要：
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.
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