大气中草酸根水合物光电子能谱与红外谱理论研究  

Theoretical investigation of photoelectron and infrared spectroscopy of hydrated oxalate in atmosphere

作　　者：刘议蓉 黄腾 姜帅 张杨[1] 彭秀球 黄伟 张为俊[1] 

机构地区：[1]中国科学院安徽光学精密机械研究所大气物理化学研究室,安徽合肥230031

出　　处：《量子电子学报》2016年第5期524-529,共6页Chinese Journal of Quantum Electronics

基　　金：国家自然科学基金;21133008;21403244;安徽省自然科学基金;1208085MD59;中科院合肥物质科学研究院院长基金;YZJJ201302;中科院安徽光学精密机械研究所所长基金;Y23H161131~~

摘　　要：离子诱导成核是大气中重要的成核类型,也是大气中新粒子的主要来源之一,它能对大气中新粒子的形成产生重要影响。通过草酸根水合物的光电子能谱和红外谱模拟发现水分子的个数会影响团簇的稳定性。相对于C_2O_4^(2-)(H_2O)_3团簇分子,第4个水分子的加入能够有效地稳定草酸根分子上2个发生库仑排斥的电子。草酸根水合物团簇中水分子之间的相互作用弱于水与草酸根之间的相互作用,红外谱的模拟表明水分子的个数对草酸根的核结构影响较小。Ion-induced nucleation is a very important nucleation type,and it is also one of the main sources of new particles in atmosphere.It has a significant impact on the formation of new particles in atmosphere.By simulation of photoelectron and infrared spectroscopy of hydrated oxalate,it＇s found that number of water molecules can affect the stability of cluster molecules.With respect to C_2O_4（2-）（H_2O）_3 cluster,the addition of the fourth water molecule can effectively stabilize the two electrons with Coulomb repulsion on the oxalate molecule.The interaction between water molecules in oxalate hydrate clusters is weaker than that between water and oxalate molecule in hydrated.Simulation of infrared spectroscopy shows that the number of water molecules has less effect on the nuclear structure of oxalate.

关 键 词：光谱学 红外谱 团簇 氢键 

分 类 号：O433[机械工程—光学工程]