标题： GRETOBAPE气相反应网络：放热的重要性 显示英文标题

标题： The GRETOBAPE gas-phase reaction network: the importance of being exothermic

摘要： 气相反应网络是 astrochemical 模型的支柱。然而，由于它们的复杂性和对 astrochemical 建模的非线性影响，在模拟中如果存在错误的反应，这些网络可能是误差的第一个来源。随着时间推移，随着越来越多的物种被检测到，astrochemists 添加了新的反应，这些反应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出的反应。然而，有时并未验证它们在星际条件下的可行性，即它们是否是放热反应。在这项工作中，我们提出了一个新的气相反应网络，GRETOBAPE，基于 KIDA2014 网络，并更新了多个反应，删除了未明确标记为吸热的反应。为此，我们使用精确的 QM 计算表征了 GRETOBAPE 网络中的所有物种。我们发现，原始网络中有 5% 的反应是吸热的，尽管其中大多数都被报告为无势垒。含 Si 物种的反应网络受到吸热清理过程的影响最大。我们还生成了一个清理后的简化网络，GRETOBAPE-red，用于模拟 astrochemical 情况，其中只需要少于 6 个原子的 C-、O-、N- 和 S- 含有物种。最后，新的 GRETOBAPE 网络、其简化版本以及包含所有分子属性的数据库已公开发布。未来的物种属性数据库可用于测试可能的新反应的可行性。 显示英文摘要

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.