最新量子化学计算在天体化学中的作用：作为范例的乙亚胺的形成路线和光谱
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case
摘要：
乙亚胺的气相形成和光谱特性已被重新研究，作为一个范例的情况下，说明国家的最先进的量子化学（QC）方法在天体化学领域的准确性。根据我们的计算，氨基NH和乙基C $_2$ H $_5$自由基之间的反应非常快，接近气体动力学极限。虽然在典型的星际介质条件下的主要反应通道导致甲亚胺和甲基自由基，但乙亚胺的两种E，Z立体异构体的预测量约为10%。最新技术水平的QC和动力学模型导致[E-CH $_3$ CHNH]/[Z-CH $_3$ CHNH]比约为0.001。1.4，略高于以前的计算，但仍然远离从天文观测确定的值（约1.4）。3）。准确的计算表征的分子结构，能量学和光谱特性的E和Z异构体的乙亚胺结合毫米波测量高达300 GHz，允许预测旋转光谱的两种异构体高达500 GHz，从而开辟了新的天文观测的方式。
英文摘要：
The gas-phase formation and spectroscopic characteristics of ethanimine have been re-investigated as a paradigmatic case illustrating the accuracy of state-of-the-art quantum-chemical (QC) methodologies in the field of astrochemistry. According to our computations, the reaction between the amidogen, NH, and ethyl, C$_2$H$_5$, radicals is very fast, close to the gas-kinetics limit. Although the main reaction channel under conditions typical of the interstellar medium leads to methanimine and the methyl radical, the predicted amount of the two E,Z stereoisomers of ethanimine is around 10%. State-of-the-art QC and kinetic models lead to a [E-CH$_3$CHNH]/[Z-CH$_3$CHNH] ratio of ca. 1.4, slightly higher than the previous computations, but still far from the value determined from astronomical observations (ca. 3). An accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the E and Z isomers of ethanimine combined with millimeter-wave measurements up to 300 GHz, allows for predicting the rotational spectrum of both isomers up to 500 GHz, thus opening the way toward new astronomical observations.
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