HO异构体的能量，振动光谱和转动光谱.pdfVIP

[C H O]异构体的能量，振动光谱和转动光谱 2 4 摘要 对潜在的天体化学分子的振动光谱，转动光谱以及结构等性质进行理论计算 对于支持当前的天文观测是必不可少的。特别值得关注的是含氧星际分子及其同 分异构体。所以本篇论文的目的是研究[C H O]异构体的结构、振动光谱和转动 2 4 光谱。所采用的方法如下：首先用画图软件建立[C H O]每一个异构体的初始结 2 4 构，然后用计算量小的方法结合简单的基组确定每一个异构体的稳定结构，再用 稍复杂的方法结合较大的基组，获得每个异构体的结构、转动光谱参数和振动光 谱参数，最后比较计算结果与实验结果，获得最适合的方法和基组。 关键词：[C H O] ；异构体；振动光谱参数；转动光谱参数 2 4 ABSTRACT It is essential to calculate the vibrational spectrum, rotational spectrum and structure theoretically for the astro obseroation of potential astrochemical molecule. There are a few of oxygen-containing interstellar molecules and their isomers noteworthy. The structure, vibrational spectrum and rotational spectrum of [C H O] isomeric families are 2 4 obtained theoretically. There are the methods. First, the initial structure of each isomer is established with drawing software. Second, the stable structure of each isomer is determined by combining the simple method with a simple base group; Then, the structure, rotational spectral parameters and vibration spectral parameters of each isomer are obtained by combining a large group with a more complex method. Finally, the calculated results are compared with the experimental results to obtain the most suitable method and basis group. Key words. [C H O] ； isomer; vibrational spectroscopy constants; 2 4 rotational spectroscopy constants 目录 摘要2 ABSTRACT 3 1.简介5 1.1 光谱的基本知识5 1.2 对[C H O]异构体的研究5 2 4 2.计算方法 6 3.计算结果与讨论6 3.1[C H O]异