APM OpenIR
Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface
Liu, Yang1; Bai, Mengna1; Song, Hongwei2; Xie, Daiqian3; Li, Jun1
2019-06-21
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:23Pages:12667-12675
AbstractThe reaction OH + HO2 -> H2O + O-2 is of great significance in interstellar media, the atmosphere, and combustion. In addition, it presents a prototypical reaction between two non-atom radical species. However, the temperature dependence of its rate coefficients has been debated for several decades. In this work, the rate coefficients are revisited by the quasi-classical trajectory (QCT) approach. To this end, a globally accurate full-dimensional potential energy surface of the ground triplet state for the title reaction is constructed using the permutation invariant polynomial-neural network (PIP-NN) method based on 108 000 points calculated at the level of CCSD(T)-F12a/AVTZ, in which particular attention is paid to the initial guess in the preceding Hartree-Fock procedure to obtain reliable ab initio energies. The QCT rate coefficients are compared to available experimental and theoretical results. It has been found that not only the trend, but also the magnitude, i.e. the large negative temperature dependence at low temperatures, and slightly positive temperature dependence at high temperatures, are consistent with some experiments.
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
DOI10.1039/c9cp01553a
WOS KeywordACTIVE THERMOCHEMICAL TABLES ; RATE-CONSTANT ; AB-INITIO ; SHOCK-WAVE ; TEMPERATURE-DEPENDENCE ; HYDROGEN ABSTRACTIONS ; VIBRATIONAL-SPECTRUM ; WATER-VAPOR ; RECOMBINATION ; HO2->H2O
Language英语
Funding ProjectNational Natural Science Foundation of China[21590802] ; National Natural Science Foundation of China[21733006]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000478994100059
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.apm.ac.cn/handle/112942/14828
Collection中国科学院武汉物理与数学研究所
Corresponding AuthorSong, Hongwei; Xie, Daiqian; Li, Jun
Affiliation1.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China
2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China
3.Nanjing Univ, Inst Theoret & Computat Chem, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yang,Bai, Mengna,Song, Hongwei,et al. Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(23):12667-12675.
APA Liu, Yang,Bai, Mengna,Song, Hongwei,Xie, Daiqian,&Li, Jun.(2019).Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(23),12667-12675.
MLA Liu, Yang,et al."Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.23(2019):12667-12675.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Yang]'s Articles
[Bai, Mengna]'s Articles
[Song, Hongwei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Yang]'s Articles
[Bai, Mengna]'s Articles
[Song, Hongwei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Yang]'s Articles
[Bai, Mengna]'s Articles
[Song, Hongwei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.