State-to-state dynamics of F(P-2) + HO((2)Pi) -&gt; O(P-3)+ HF((1)Sigma(+)) reaction on 1(3)A '' potential energy surface

doi:10.1088/1674-1056/27/2/023102

	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, Juan 1,2; Wu, Hui 3; Sun, Hai-Bo 1; Wang, Li-Fei 1
刊名	CHINESE PHYSICS B
	2018-02-01
卷号	27 期号:2
关键词	State-to-state Quantum Dynamics Time-dependent Wave Packet Differential Cross Section f(P-2) + Ho((2)Pi)
ISSN号	1674-1056
DOI	10.1088/1674-1056/27/2/023102
文献子类	Article
英文摘要	State-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.
WOS关键词	H PLUS FO ; SCATTERING DYNAMICS ; PROCESSING UNITS ; QUANTUM ; STEREODYNAMICS ; ENERGY ; QCT
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000426945800002
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168934]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhao, Juan
作者单位	1.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
推荐引用方式 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).