（毕业设计论文）《CHn(n=1～4)的LUMO与HUMO特性的研究》.docVIP

CHn（n=1～4）LUMO与HOMO理论进行了介绍，以及它们的能量差对分子特性得影响，通过计算，比较了CHn（n=1~4）当n不同值时，它们之间得gap（能极差）的变化，得出了它们之间的变化趋势。 关键词：CHn，自由基，前线轨道 LUMO与HOMO 密度泛函理论 Abstract CHn (n = 1-3) known as free radicals, which are a significant number of non-electric, but the lively nature of free radicals and their chemical reactions play an important role. CH is a very active free radicals, it is burning, discharge, and the planet are of great significance for Atmospheric Research; methane (CH4) is an important atmospheric trace elements, and CO2, the atmospheric CH4 is a long-lived greenhouse Effect of gas. It will affect the increase in other components of the atmosphere changes, the indirect impact of climate change. CHn (n = 1-4) study of theoretical research and the production life of great significance.  First of all, to discuss a number of CHn have some common elements with the basic skills, LUMO and HOMO of the theory are introduced, and their energy difference was the impact of molecular characteristics, by calculation, comparison of CHn (n = 1 ~ 4) when n different values, among them a gap (to poor) changes come changes in the trend between them. Key words: CHn, free radicals, HOMO and LUMO frontier orbital density functional theory 目录 摘要 ………………………………………………………………………………1 Abstract …………………………………………………………………………2 绪论 ……………………………………………………………………5 1.1 课题研究意义 ……………………………………………………… 5 1.2 国内外研究概况………………………………………………………5 1.3 本文主要的研究内容…………………………………………………7 分子LUMO与HOMO对分子特性的影响 ………………………………9 2.1 什么是LUMO与HOMO…………………………………………… 9 2.2 分子的前线轨道与分子的其它特性的关系………………………… 9 第三章 计算分析和讨论 ………………………………………………………11 3.1 研究LUMO与HOMO的分子特性影响的方法 ……………………11 3.1.1 密度泛函理论方法的介绍 ………………………………… 11 3.1.2 基组的选择……………………………………………………… 13 3.2 计算方法………………………………………………………………15 3.3 结果与分析 ………………………………………………………… 15 总结 ………………………………………………………………………………18 参考文献 …………………………………………………………………………19 致谢 ………………………………………………………………………………21 第1章 绪 论 1.1课题研究的意义 CHn（n=0～4）的研究具有重要的实际意义。例如，甲烷（CH4）是沼气的主要成分，与我们的日常生活息息相关。此外，它还是一种重要的大气微量成分，与CO2