DFT Study on the Reaction Mechanism of O(3P)+O2H——OH+O2

Abstract

Abstract: The reaction mechanism of O(³P)+O₂HOH+O₂ has been studied by using Density Function Theory. The geometries of reactions, transition states, intermediates and products have been optimized by PW91/631+G* basis set and verified by frequency analysis. The reaction pathway and isomerized process were traced by Fukui's theory of intrinsic reaction coordinate(IRC). The reaction channels were verified. The results show that the reaction is a multistep and multichannel complex one followed by heat giving out strongly. Along the reaction path there are a little of transition state and two intermediates. The potential energy of IM1→TS1 is larger than that of IM2→TS2. The reaction heat is 372.822 kJ5mol^-1. IM1TS3IM2 can isomerize each other.

Key words: Density functional theory, O(³P), Reaction mechanism, Transition state

CLC Number:

O641

TrendMD:

PAN XiuMei, WANG RongShun, SU ZhongMin, James Tyrrell . DFT Study on the Reaction Mechanism of O(³P)+O₂H——OH+O₂[J]. Chem. J. Chinese Universities, 2001, 22(12): 2077.

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DFT Study on the Reaction Mechanism of O(³P)+O₂H——OH+O₂

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