Exploring the reaction dynamics of O(3P)+
(X2
)→OH+(X3Σ−)+ H(2S) reaction with time‐dependent wave packet method |
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| Authors: | Yuan Zhang En Cao Shoubao Gao Xin Huang Qingtian Meng Yuzhi Song |
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| Institution: | Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan, China |
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| Abstract: | The O(3P)+  reaction has been investigated by employing time‐dependent quantum wave packet with split operator method on potential energy surface of the doublet ground‐state H2O+(12A″). The reaction probabilities and integral cross sections are calculated using centrifugal sudden approximation, which basically agree with the quasi‐classical results of Paniagua et al. Phys. Chem. Chem. Phys. 2014, 16, 23594]. Moreover, the effect of vibrational and rotational excitation of reactant is investigated. The results show that the vibrational and rotational excitation effects on the integral cross section are not obvious. The little differences between Coriolis coupling results and centrifugal sudden approximation ones show that the cheaper centrifugal sudden calculations here reported are effective for this reaction. |
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| Keywords: | integral cross section O(3P) +
reaction probability rovibrational excitation time‐dependent wave packet method |
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reaction has been investigated by employing time‐dependent quantum wave packet with split operator method on potential energy surface of the doublet ground‐state H2O+(12A″). The reaction probabilities and integral cross sections are calculated using centrifugal sudden approximation, which basically agree with the quasi‐classical results of Paniagua et al. Phys. Chem. Chem. Phys. 2014, 16, 23594]. Moreover, the effect of vibrational and rotational excitation of reactant is investigated. The results show that the vibrational and rotational excitation effects on the integral cross section are not obvious. The little differences between Coriolis coupling results and centrifugal sudden approximation ones show that the cheaper centrifugal sudden calculations here reported are effective for this reaction.