量子电子学报, 2016, 33 (5): 524, 网络出版: 2016-10-21
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
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C2O2-4(H2O)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。
Abstract
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 C2O2-4 (H2O)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.
刘议蓉, 黄腾, 姜帅, 张杨, 彭秀球, 黄伟, 张为俊. 大气中草酸根水合物光电子能谱与红外谱理论研究[J]. 量子电子学报, 2016, 33(5): 524. LIU Yirong, HUANG Teng, JIANG Shuai, ZHANG Yang, PENG Xiuqiu, HUANG Wei, ZHANG Weijun. Theoretical investigation of photoelectron and infrared spectroscopy of hydrated oxalate in atmosphere[J]. Chinese Journal of Quantum Electronics, 2016, 33(5): 524.