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State-to-state dynamics of F(P-2) + HO((2)Pi) -> O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A '' potential energy surface
Zhao, Juan1,2; Wu, Hui3; Sun, Hai-Bo1; Wang, Li-Fei1
KeywordState-to-state Quantum Dynamics Time-dependent Wave Packet Differential Cross Section f(P-2) + Ho((2)Pi)
Source PublicationCHINESE PHYSICS B
2018-02-01
ISSN1674-1056
DOI10.1088/1674-1056/27/2/023102
Volume27Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordH PLUS FO ; SCATTERING DYNAMICS ; PROCESSING UNITS ; QUANTUM ; STEREODYNAMICS ; ENERGY ; QCT
AbstractState-to-state time-dependent quantum dynamics calculations are carried out to study F(P-2) + HO((2)Pi) -> O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A" 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 theta(t) = 0 degrees. 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 = 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.
Language英语
WOS IDWOS:000426945800002
PublisherIOP PUBLISHING LTD
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168935
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhao, Juan
Affiliation1.Shandong Jiaotong Univ, Coll Sci, Jinan 250357, Shandong, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Jiangnan Univ, Coll Sci, Wuxi 214122, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Juan,Wu, Hui,Sun, Hai-Bo,et al. State-to-state dynamics of F(P-2) + HO((2)Pi) -> O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A '' potential energy surface[J]. CHINESE PHYSICS B,2018,27(2).
APA Zhao, Juan,Wu, Hui,Sun, Hai-Bo,&Wang, Li-Fei.(2018).State-to-state dynamics of F(P-2) + HO((2)Pi) -> O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A '' potential energy surface.CHINESE PHYSICS B,27(2).
MLA Zhao, Juan,et al."State-to-state dynamics of F(P-2) + HO((2)Pi) -> O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A '' potential energy surface".CHINESE PHYSICS B 27.2(2018).
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