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Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid
Yan-lan Zhang,Hong-yan Wang*,Dong-sheng Jiao,Yong-hong Hu
Author NameAffiliationE-mail
Yan-lan Zhang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Hong-yan Wang* College of Sciences, Southwest Jiaotong University, Chengdu 610031, China hongyanw@home.swjtu.edu.cn 
Dong-sheng Jiao Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Yong-hong Hu College of Life Science and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210009, China  
Abstract:
During the measurement of atmospheric nitrate radical by long-path differential optical absorption spectroscopy, water vapor strong absorption could affect the measurement of nitrate radical and detection limits of system. Under the tropospheric condition, the optical density of water vapor absorption is non-linearly dependent on column density. An effective method was developed to eliminate the effect of water vapor absorption. Reference spectra of water vapor based on the daytime atmospheric absorption spectra, when fitted together with change of cross section with water vapor column densities, gave a more accurate fitting of water vapor absorptions, thus its effect on the measurements of nitrate radical could be restricted to a minimum and detection limits of system reached 3.6 ppt. The modified method was applied during an intensive field campaign in the Pearl River Delta, China. The NO3 concentration in polluted air masses varied from 3.6 ppt to 82.5 ppt with an average level of 23.6±1.8 ppt.
Key words:  Nitrate radical,Water vapor absorption, Long-path differential optical absorption spectroscopy,Detection limit
FundProject:
Density Functional Theory Study of Infrared and Ultraviolet Spectra of Urea L-Malic Acid
张艳兰,王红艳*,焦东升,胡永红
摘要:
用密度泛函理论研究了新型二阶非线性光学晶体-L苹果酸脲.采用一些密度泛函理论方法计算了分子结构,比较得出PBEPBE/6-31+G(d,p)是计算分子结构的一种最佳的方法,然后给出了其红外和紫外可见光谱,并与实验结果作了比较,还结合分子轨道布局分析了紫外可见光谱. 同时结合极化连续模型利用密度泛函理论方法研究了L苹果酸脲在水中的几何结构及红外和紫外可见光谱,并指出了溶剂化效应对其性质的影响.
关键词:  L苹果酸脲,密度泛函理论方法,分子结构,红外光谱,紫外可见光谱
DOI:10.1088/1674-0068/21/06/535-540
分类号: