星际含碳分子的微波谱和反应途径预测

The study of interstellar molecular has important significance to explore the stellar evolution, the galactic structure, and even the origin of life. Up to now, there are more than 160 kinds of interstellar molecule which has been confirmed. With the use of large diameter submillimeter telescope, some rotating transition spectral lines corresponding to complex organic molecules have been measured in warm and dense interstellar clouds and a lot of U line needs to be confirmed. On account of the particularity of interstellar environments, the preparation and measurement will be a great challenge. Correspondingly, the structure and spectrum calculation has become an indispensable component in the study of interstellar molecular. By using high precision first-principles calculation, the present project makes an analysis on the structures and properties of carbon-based interstellar molecular and the interstellar organic molecules. The main contents are as follows: studying the structures and spectral characteristics of carbon-based interstellar molecules; discussing the evolution of carbon-based interstellar molecules by analyzing the activation energy and reaction barrier; discussing the role of interstellar ice in the formation process of interstellar organic molecules; analyzing the influence of temperature effect and the quantum tunneling effect on response rates; searching for possible novel interstellar molecules by using spectral database of astroobservation and the database of astrochemistry reaction; as well as focusing on developing young theoretical researchers in the field of interstellar molecules.

星际分子的研究对于探索恒星演化、银河系结构乃至生命起源有着重要意义。目前已被确认的星际分子有160 余种，随着大口径亚毫米波望远镜的使用，在温而密集的星际云中发现了许多复杂有机分子的旋转跃迁谱线，很多U线有待确认。星际环境的特殊性对星际分子的实验室制备和测量是一个巨大挑战，相应的结构与光谱的理论计算已成为星际分子研究中不可或缺的环节。项目采用高精度第一性原理计算研究星际碳骨架分子的结构和光谱特征；通过计算活化能和反应势垒探讨星际含碳分子的形成过程；研究星际冰在星际有机分子形成过程中的作用；研究温度效应和量子隧道效应对反应率的影响；利用天文观测光谱数据库、天体化学反应数据库，搜寻可能的新星际分子；培养年轻的星际分子理论研究人员。

星际分子的研究对于探索恒星演化、银河系结构乃至生命起源有着重要意义。目前已被确认的星际分子有160 余种，随着大口径亚毫米波望远镜的使用，在温而密集的星际云中发现了许多复杂有机分子的旋转跃迁谱线，很多U线有待确认。星际环境的特殊性对星际分子的实验室制备和测量是一个巨大挑战，相应的结构与光谱的理论计算已成为星际分子研究中不可或缺的环节。本项目基于sp2杂化的碳网格结构构造出可能的星际分子结构，采用密度泛函理论计算研究了其同分异构体和光谱； 构建并得到新的sp3杂化的碳、硅新物相，为今后寻找sp3杂化含碳或含硅星际分子提供母板结构；研究了星际分子HOCO+和水分子的可能反应，预测星际空间中可能存在的反应过程和途径；采用第一性原理方法系统研究了硅氧小分子可能的稳态和亚稳态结构，分析硅氧团簇小分子的结构特征，随后采用高精度的光谱计算，与已有的观测数据中的未知谱线进行对比，为指认这些未知谱线的载体提供理论依据。