GRETOBAPE 气相反应网络：放热性的重要性
The GRETOBAPE gas-phase reaction network: the importance of being exothermic
AI总结：
本研究提出基于 KIDA2014 的新气相反应网络 GRETOBAPE，通过量子力学计算清除未识别的吸热反应，发现原网络 5% 反应为吸热，并公开了网络及分子性质数据库。
摘要：
气相反应网络是 astrochemical 模型的骨干。然而，由于其复杂性以及对 astrochemical 建模的非线性影响，如果存在不正确的反应，它们可能成为模拟中的首要误差来源。随着探测到的物种数量不断增加，astrochemists 基于实验室实验和量子力学（QM）计算，以及通过化学直觉和相似性原理推断的反应，添加了新的反应。然而，有时并未验证这些反应在星际条件下的可行性，即其放热性。在本研究中，我们提出了一个新的气相反应网络 GRETOBAPE，它基于 KIDA2014 网络并更新了若干反应，清除了未被明确识别的吸热反应。为此，我们利用精确的 QM 计算对 GRETOBAPE 网络中的所有物种进行了表征。我们发现原始网络中有 5% 的反应是吸热的，尽管其中大多数被报道为无势垒反应。含 Si 物种的反应网络受吸热性清除过程的影响最大。我们还生成了一个精简的清洁网络 GRETOBAPE-red，用于模拟仅需少于 6 个原子的 C、O、N 和 S 元素物种的 astrochemical 情境。最后，新的 GRETOBAPE 网络、其精简版本以及包含所有分子性质的数据库已公开发布。该物种性质数据库可用于未来测试潜在新反应的可行性。
英文摘要：
The gas-phase reaction networks are the backbone of astrochemical models. However, due to their complexity and non-linear impact on the astrochemical modeling, they can be the first source of error in the simulations if incorrect reactions are present. Over time, following the increasing number of species detected, astrochemists have added new reactions, based on laboratory experiments and quantum mechanics (QM) computations as well as reactions inferred by chemical intuition and similarity principle. However, sometimes no verification of their feasibility in the interstellar conditions, namely their exothermicity, was performed. In this work, we present a new gas-phase reaction network, GRETOBAPE, based on the KIDA2014 network and updated with several reactions, cleaned from endothermic reactions not explicitly recognized as such. To this end, we characterized all the species in the GRETOBAPE network with accurate QM calculations. We found that 5% of the reactions in the original network are endothermic although most of them are reported as barrierless. The reaction network of Si-bearing species is the most impacted by the endothermicity cleaning process. We also produced a cleaned reduced network, GRETOBAPE-red, to be used to simulate astrochemical situations where only C-, O-, N- and S- bearing species with less than 6 atoms are needed. Finally, the new GRETOBAPE network, its reduced version, as well as the database with all the molecular properties are made publicly available. The species properties database can be used in the future to test the feasibility of possibly new reactions.
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