Theoretical study on the partial potential energy surface and formation mechanism of the reactive resonance state of HO + CH4 → H2O + CH3 system |
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Authors: | Xi Lu Huayang Wang Zhengting Cai Dacheng Feng |
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Institution: | 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China;2. College of Physics and Electronic Engineering, Ludong University, Yantai 264025 |
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Abstract: | In the course of an extensive investigation aimed at understanding the detailed mechanism of a prototypical polyatomic reaction, several remarkable observations were uncovered. To interpret these findings, we surmise the existence of a reactive resonance in this polyatomic reaction. The concerned system is HO + CH4 → H2O + CH3, of which the partial potential energy surface is constructed by the coupling between vibrational models and reactive coordinates. Then we explain the formation mechanism of the reactive resonance state by the partial potential energy surface. Finally, we estimated the lifetime of the resonance state, and it is about 45fs. The study of the reactive resonance in a polyatomic reaction is more than just an extension from a typical atom + diatom reaction. As shown here, it holds great promise to disentangle the elusive intramolecular vibrational dynamics of the transient collision complex in the critical transition‐state region. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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Keywords: | partial potential surface scattering resonance state lifetime reactive resonance dynamic Eyring lake |
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