-红外光谱技术在水合钛离子团簇结构预测中的应用研究.docxVIP

摘要

自然界中存在各种各样的离子，而水作为一种重要的溶剂，与离子结合会形成各种水合离子团簇，本文的主要目的就是通过红外光谱技术推测出水合钛离子团簇的稳定结构。红外光谱技术常被应用于预测水合离子团簇的稳定结构，通过O-H键振动频率的迁移推断金属离子与水分子之间的相互作用情况，得到红外光谱图，并进一步推测水合钛离子团簇的稳定结构。本毕业设计使用MaterialsStudio简单搭建出了所需要使用的四种小尺寸水合钛离子团簇结构模型，并进行了简单优化，再采用Gaussian，进一步优化模型，使模型更趋向于真实环境下的稳定结构，在此模型基础下，进行简谐振动模拟，得到红外光谱图。对比四种水合钛离子团簇稳定结构模型，测量结构模型中的键长键角，尝试对比数据得到规律，同时，对红外光谱图进行对比分析，探索结构模型与红外光谱图的关系。最后，查阅相关资料，结合数据对比所得规律，得到最后的结论。

关键词：团簇稳定结构；水合钛离子团簇；红外光谱；几何优化

ABSTRACT

Thereareavarietyofionsinnature,andwater,asanimportantsolvent,combineswithionstoformvarioushydratedionclusters,andthemainpurposeofthispaperistoinferthestablestructureofhydratedtitaniumionclustersbyinfraredspectroscopy.Infraredspectroscopyisoftenusedtopredictthestablestructureofhydratedionclusters,infertheinteractionbetweenmetalionsandwatermoleculesthroughthemigrationofO-Hbondvibrationfrequency,obtaininfraredspectra,andfurtherpredictthestablestructureofhydratedtitaniumionclusters.ThisgraduationprojectusesMaterialsStudiotosimplybuildthestructuremodeloffoursmall-sizehydratedtitaniumionclustersthatneedtobeused,andsimplyoptimizesit,andthenusesGaussiantofurtheroptimizethemodel,sothatthemodelismoreinclinedtothestablestructureintherealenvironment,andonthebasisofthismodel,simpleharmonicvibrationsimulationiscarriedouttoobtaininfraredspectroscopy.Thestablestructuremodeloffourhydratedtitaniumionclusterswascompared,thebondlengthbondangleinthestructuralmodelwasmeasured,andthelawwasobtainedbycomparingthedata,andtheinfraredspectrumwascomparedandanalyzedtoexploretherelationshipbetweenthestructuralmodelandtheinfraredspectrum.Finally,consulttherelevantinformation,combinethelawsobtainedbydatacomparison,andobtainthefinalconclusion.

Keywords:Clusterstablestructure;Hydratedtitaniumionclusters;Infraredspectroscopy;Geometricoptimiz