档案库房常见污染气体分子几何构型与特征光谱研究  

作　　者：敖旷[1] 唐静 

机构地区：[1]南京信息工程大学,南京210044

出　　处：《科技创新与应用》2025年第11期105-108,共4页Technology Innovation and Application

基　　金：教育部产学合作协同育人项目(220603584212831)。

摘　　要：最新DA/T 81—2019《档案库房空气质量检测技术规范》阐述档案馆常见外源性污染物主要有二氧化硫、二氧化氮、臭氧和硫化氢等因素,内源性污染物包括甲醛、乙酸等。该文基于密度泛函理论,针对二氧化硫、二氧化氮、臭氧、硫化氢、甲醛和乙酸6种档案馆常见污染气体开展分子层面的特征研究,包括分子键长、键角、能量、偶极矩和轨道能级分布等物理特征研究,以及分子红外光谱、拉曼光谱等特征光谱研究,并分析分子振动的特征频率,为档案馆常见污染气体检测提供重要信息。The latest DA/T 81-2019"Technical Specifications for Air Quality Testing of Archives Warehouse"states that common exogenous pollutants in archives mainly include sulfur dioxide,nitrogen dioxide,ozone,hydrogen sulfide and other factors,and endogenous pollutants include formaldehyde,acetic acid,etc.Based on density functional theory,this paper carries out molecular level characteristics research on six common pollution gases in archives,including sulfur dioxide,nitrogen dioxide,ozone,hydrogen sulfide,formaldehyde,and acetic acid,including molecular bond length,bond angle,energy,dipole moment,orbital energy level distribution and other physical characteristics,as well as molecular infrared spectra,Raman spectra and other characteristic spectra,and analyzes the characteristic frequencies of molecular vibrations,providing important information for the detection of common pollution gases in archives.

关 键 词：污染气体 密度泛函理论 红外光谱 拉曼光谱 分子构型 

分 类 号：O561.1[理学—原子与分子物理]