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HOO ~ · ( Asia ) sulfuric acid molecule coupling mechanism and its theory of radical complexes trapped electrons

Author: MaZhiYing
Tutor: BuYuXiang；LiPing
School: Qufu Normal University
Course: Physical and chemical
Keywords: Atmospheric Chemistry Hydrogen bonds HOO ~ · radicals AIM theory Ab initio molecular dynamics Electron capture
CLC: O641.1
Type: Master's thesis
Year: 2011
Downloads: 19
Quote: 0
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Abstract


Hydroperoxide radical (HOO ·) is an important active substances in the atmospheric chemical reactions involved in a variety of physical, chemical reaction process, especially in the destruction of the ozone layer by the extensive attention. In recent years, through a variety of means absorption of atmospheric substances HOO · radicals and radical transfer and eliminate a large number of experimental and theoretical studies. In this paper, the use of density functional theory, molecular atomic theory, the theory of natural bond orbital energy decomposition calculation and analysis methods, select H2SO3 ... HOO · and H2SO4 ... HOO · ... (H2O) n (n = 0-2) two system for the theoretical model system to explore the sulfite and sulfate aerosol absorption of HOO · radicals; clarified of H2SO4 ... HOO · complex to capture the dynamics of the free electron process reveals HOO 'radicals absorbed by sulfuric acid aerosol The chemical transformation process. The research work of this paper is divided into three main parts: First, we conducted a systematic study of the nature of coupling between H2SO3 HOO · radicals. The results showed that, between Effects of H2SO3 and HOO ·, to be coupled by a variety of modes of action, to give a total of eight kinds of stable complexes, of each of the pairs of hydrogen bonds between the molecules of the main features. The two most stable complexes strong intermolecular hydrogen bond has the nature of a partial covalent bond, binding energies of -12.27 and -11.72 kcal / mol. Further decomposition of energy, mainly electrostatic and orbital interaction between H2SO3 and HOO ·. In addition, we discuss the IR spectra of the two most stable complexes, with a view to the grounds of H2SO3 and HOO · forming the detection and characterization of complex experimental help. Secondly, the coupling between H2SO4, HOO · and H2O system, helps to understand the different atmospheric humidity sulfuric acid aerosol absorption of water molecules in the process of HOO ·. Through systematic study of H2SO4 ... HOO ... (H2O) n (n = 0-2) Clusters balanced structure, binding energy, the nature of the balanced distribution of its coupling. Total of two pairs of molecular clusters the five three molecular clusters and 12 four-molecule clusters, each cluster has multiple intermolecular hydrogen bonds. Water molecule coupling between H2SO4 and HOO · mainly through two ways, that does not destroy and break the the original intermolecular hydrogen bonds between the H2SO4 HOO ·. And the former is more favorable. Further studies have shown that water molecules can effectively enhance the interaction between H2SO4 and HOO ·, HOO · radical reactions play an active role in that in sulfuric acid aerosol absorption. In addition, ab initio molecular dynamics further validation of the coupled mode of action of the stable clusters. Finally, the combination of ab initio dynamics simulations, we explore the complex H2SO4 ... HOO · capture the behavior of electrons. The thermodynamic and kinetic study results show that the electron capture process is very likely to occur. Free electron is first HOO · captured, then H2SO4 spontaneously will participate in proton transfer of the intermolecular hydrogen bond to HOO · directly generate HOOH. The process for the the HOOH source of a possible way. Through the coupling effect is essentially the product of the electron capture, to determine the most stable anion complex. In addition, neighboring water molecules in the electron capture process is examined, were characterized by infrared spectral characteristics of the most stable product at the same time, to provide direct spectroscopic evidence for the experiment on the detection of HOOH.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
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