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Chin. Phys. B, 2018, Vol. 27(2): 023102    DOI: 10.1088/1674-1056/27/2/023102

State-to-state dynamics of F(2P)+HO(2Π) →O(3P)+HF(1+) reaction on 13A" potential energy surface

Juan Zhao(赵娟)1,2, Hui Wu(吴慧)3, Hai-Bo Sun(孙海波)1, Li-Fei Wang(王立飞)1
1. College of Science, Shandong Jiaotong University, Jinan 250357, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
3. College of Science, Jiangnan University, Wuxi 214122, China
Abstract  State-to-state time-dependent quantum dynamics calculations are carried out to study F(2P)+HO(2Π)→O(3P)+HF(1+) reaction on 13A" ground potential energy surface (PES). The vibrationally resolved reaction probabilities and the total integral cross section agree well with the previous results. Due to the heavy-light-heavy (HLH) system and the large exoergicity, the obvious vibrational inversion is found in a state-resolved integral cross section. The total differential cross section is found to be forward-backward scattering biased with strong oscillations at energy lower than a threshold of 0.10 eV, which is the indication of the indirect complex-forming mechanism. When the collision energy increases to greater than 0.10 eV, the angular distribution of the product becomes a strong forward scattering, and almost all the products are distributed at θt=0°. This forward-peaked distribution can be attributed to the larger J partial waves and the property of the F atom itself, which make this reaction a direct abstraction process. The state-resolved differential cross sections are basically forward-backward symmetric for v'=0, 1, and 2 at a collision energy of 0.07 eV; for a collision energy of 0.30 eV, it changes from backward/sideward scattering to forward peaked as v' increasing from 0 to 3. These results indicate that the contribution of differential cross sections with more highly vibrational excited states to the total differential cross sections is principal, which further verifies the vibrational inversion in the products.
Keywords:  state-to-state quantum dynamics      time-dependent wave packet      differential cross section      F(2P)+HO(2Π)  
Received:  29 September 2017      Revised:  20 November 2017      Accepted manuscript online: 
PACS:  31.15.xv (Molecular dynamics and other numerical methods)  
  34.50.-s (Scattering of atoms and molecules)  
  03.67.Lx (Quantum computation architectures and implementations)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11504206 and 11404049), the China Postdoctoral Science Foundation (CPSF) (Grant No. 2014M561259), and the Ph. D. Research Start-up Fund of Shandong Jiaotong University.
Corresponding Authors:  Juan Zhao     E-mail:
About author:  31.15.xv; 34.50.-s; 03.67.Lx

Cite this article: 

Juan Zhao(赵娟), Hui Wu(吴慧), Hai-Bo Sun(孙海波), Li-Fei Wang(王立飞) State-to-state dynamics of F(2P)+HO(2Π) →O(3P)+HF(1+) reaction on 13A" potential energy surface 2018 Chin. Phys. B 27 023102

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