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

Abstract

Abstract: 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.

Key words: Spectroscopy; Infrared spectroscopy; Cluster; Hydrogen bond

Liu Yi-Rong, Huang Teng, Jiang Shuai, Zhang Yang, Peng Xiu-Qiu, Huang Wei*, Zhang Wei-Jun. Theoretical investigation of photoelectron and infrared spectroscopy of hydrated oxalate in atmosphere[J]. J4, 2016, 33(5): 524-529.

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