大气中草酸根水合物光电子能谱与红外谱理论研究

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的影响。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C2O 42?(H2O)3 团簇分子第四个水分子的加入，能够有效地稳定草酸根分子上两个发生库伦排斥的电子。草酸根水合物团簇中水分子之间的相互作用要弱于水与草酸根之间的相互作用。红外谱的模拟展示水分子的个数对草酸根的核结构影响较小。

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

Ion-induced nucleation is a very important nucleation type, and it is also one of the main sources of new particles in the atmosphere. It has a significant impact to the formation of new particles in the atmosphere. By the simulation of photoelectron and infrared spectroscopy of hydrated oxalate, we found the number of water can affect the stability of cluster molecule. With respect to C2O 42?(H2O)3 cluster molecule, the fourth water molecule can effectively stabilize electrons with coulomb repulsion on the oxalate molecule. The interaction between water molecules is weak than the interaction between water and oxalate molecule in the hydrated. The simulated infrared spectroscopy shows the number of water molecules have a little effect for the nuclear structure of oxalate.