Аналитическая химия: индийский журнал
ISSN (PRINT): 0974-7419

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Theoretical study of theO(1D) reaction withmethane

Ang-YangYu


The quasi-classical trajectory(QCT) calculation for the reaction O(1D)+CH4 is carried out based on a constructed London-Eyring-Polanyi-Sato(LEPS) potential energy surface(PES). Importance in this work has been attached to calculating the OH+CH3 channel. Product angular distribution has been studied so as to make comparison with experiments. The calculated results are in excellent agreementwith available experimental results. It indicates strongly that there are a forward scattered peak and a backward scattered peak for the OH product relative to the O(1D) beam direction at the collision energy of 6.8Kcal/mol.


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