论文标题
表面天体化学：计算化学的观点
Surface astrochemistry: a computational chemistry perspective
论文作者
论文摘要
空间中的分子是通过各种气相反应合成的，以及在表面充当催化剂的尘土表面上的反应。特别是，通过表面化学形成饱和，富含氢的分子。考虑到谷物表面化学，在数十年中，天文学模型已经发展为了解星际培养基中的分子过程。但是，对于少数物种而言，已经在实验上得出了气体元模型的基本输入信息，例如分子与表面的结合能量，而数百个物种具有高度不确定的估计。此外，某些基本过程的约束不足以将其实施到模型中。 程序提供了三个示例，计算化学技术如何帮助回答有关谷物表面化学的基本问题。
Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry. Astrochemical models have developed over the decades to understand the molecular processes in the interstellar medium, taking into account grain surface chemistry. However, essential input information for gas-grain models, such as binding energies of molecules to the surface, have been derived experimentally only for a handful of species, leaving hundreds of species with highly uncertain estimates. Moreover, some fundamental processes are not well enough constrained to implement these into the models. The proceedings gives three examples how computational chemistry techniques can help answer fundamental questions regarding grain surface chemistry.
