State-to-state dynamics of H + O2 reaction, evidence for nonstatistical behavior |
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| Authors: | Sun Zhigang Zhang Dong H Xu Chuanxiu Zhou Shulan Xie Daiqian Lendvay György Lee Soo-Y Lin Shi Ying Guo Hua |
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| Institution: | Center for Theoretical and Computational Chemistry, and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, PR China. |
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| Abstract: | Converged differential and integral cross sections are reported for the H + O2 --> OH + O reaction on an improved potential energy surface of HO2(X2A') using a dynamically exact quantum wave packet method and Gaussian weighted quasi-classical trajectory method. The complex-forming mechanism is confirmed by strong forward and backward scattering peaks and by highly inverted OH rotational state distributions. Both the quantum and classical results provide strong evidence for nonstatistical behavior in this important reaction. |
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