天体化学的从头算计算
Ab initio Calculations for Astrochemistry
AI总结：
该研究以相关学术会议成果为指引，探讨计算化学在天体化学领域的应用，重点分析星际介质气相条件下的碰撞辐射转移与双分子反应过程，明确精确碰撞系数数据集、量子化学研究对模拟分子丰度、估算速率系数的重要作用。
摘要：
计算化学在天体化学的诸多研究领域中发挥着重要作用，既可以补充实验测量结果，也能够推导实验室难以复现的参数。本文阐述了计算光谱学在辅助太空新观测方面的作用，同时以作者们在2023年9月于的里雅斯特举办的“第二届意大利全国原（行星星云）天体化学大会”上提交的研究成果为指引，核心探讨了星际介质气相条件下发生的碰撞辐射转移与双分子反应过程。具体而言，本文将讨论构建精确碰撞系数数据集以模拟分子丰度的必要性。随后，还将介绍量子化学在研究与星际相关的势能面方面的作用，重点关注用于估算速率系数的精确热力学量。
英文摘要：
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be reproduced by laboratories. While the role of computational spectroscopy in assisting new observations in space is described, the core of the chapter is the investigation of the collisional radiative transfer and the bimolecular reactive processes occurring in the gas-phase conditions of the interstellar medium, using as a guide the contributions presented by the authors at the "Second Italian National Congress on Proto(-planetary) Astrochemistry", held in Trieste in September 2023. In particular, the need for accurate datasets of collisional coefficients to model molecular abundances will be discussed. Then, the role of quantum chemistry in the investigation of interstellar-relevant potential energy surfaces will be described, focusing on accurate thermodynamic quantities for the estimate of rate coefficients.
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