[C2H4O]异构体的能量，振动光谱和转动光谱宋晓敏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[C2H4O]异构体的结构、振动光谱和转动光谱。所采用的方法如下：首先用画图软件建立[C2H4O]每一个异构体的初始结构，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：[C2H4O]；异构体；振动光谱参数；转动光谱参数ABSTRACTItisessentialtocalculatethevibrationalspectrum,rotationalspectrumandstructuretheoreticallyfortheastroobseroationofpotentialastrochemicalmolecule.Thereareafewofoxygen-containinginterstellarmoleculesandtheirisomersnoteworthy.Thestructure,vibrationalspectrumandrotationalspectrumof[C2H4O]isomericfamiliesareobtainedtheoretically.Therearethemethods.First,theinitialstructureofeachisomerisestablishedwithdrawingsoftware.Second,thestablestructureofeachisomerisdeterminedbycombiningthesimplemethodwithasimplebasegroup;Then,thestructure,rotationalspectralparametersandvibrationspectralparametersofeachisomerareobtainedbycombiningalargegroupwithamorecomplexmethod.Finally,thecalculatedresultsarecomparedwiththeexperimentalresultstoobtainthemostsuitablemethodandbasisgroup.Keywords.[C2H4O]；isomer;vibrationalspectroscopyconstants;rotationalspectroscopyconstants目录TOC\o"1-3"\h\z\uHYPERLINK\l"_Toc38574884"摘要PAGEREF_Toc38574884\h2HYPERLINK\l"_Toc38574885"ABSTRACTPAGEREF_Toc38574885\h3HYPERLINK\l"_Toc38574886"1.简介PAGEREF_Toc38574886\h5HYPERLINK\l"_Toc38574887"1.1光谱的基本知识PAGEREF_Toc38574887\h5HYPERLINK\l"_Toc38574888"1.2对[C2H4O]异构体的研究PAGEREF_Toc38574888\h5HYPERLINK\l"_Toc38574889"2.计算方法PAGEREF_Toc38574889\h6HYPERLINK\l"_Toc38574890"3.计算结果与讨论PAGEREF_Toc38574890\h6HYPERLINK\l"_Toc38574891"3.1[C2H4O]异构体的结构PAGEREF_Toc38574891\h7HYPERLINK\l"_Toc38574892"3.2[C2H4O]异构体的转动光谱参数PAGEREF_Toc38574892\h10HYPERLINK\l"_Toc38574893"3.3[C2H4O]异构体的振动光谱参数PAGEREF_Toc38574893\h11HYPERLINK\l"_Toc38574894"3.4同位素取代的[C2H4O]异构体光谱参数PAGEREF_Toc38574894\h13HYPERLINK\l"_Toc38574895