DICP OpenIR
Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface
Lu, Xiaoxiao1,2,3; Wang, Xingan3; Fu, Bina1,2; Zhang, Donghui1,2
Corresponding AuthorFu, Bina(bina@dicp.ac.cn) ; Zhang, Donghui(zhangdh@dicp.ac.cn)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2019-05-09
ISSN1089-5639
DOI10.1021/acs.jpca.9b02526
Volume123Issue:18Pages:3969-3976
Funding ProjectNational Key R&D Program of China[2016YFF0200500] ; National Natural Science Foundation of China[21722307] ; National Natural Science Foundation of China[21673233] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB17000000]
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; HYDROGEN-PEROXIDE ; STATISTICAL-MECHANICS ; RATE-CONSTANT ; OH ; PROGRAM ; VERSION ; HCL
AbstractThe thermal rate coefficients of H + H2O2 -> OH + H2O were obtained theoretically based on a recent fundamental invariant-neural network potential energy surface. The ring polymer molecular dynamics (RPMD) calculations were performed to get the rate coefficients with quantum effects, which are in good accord with some experimental values. The rate coefficients derived from extensive quasi-classical trajectory and canonical variational transition-state calculations also predict well the experimental results at high temperatures. The RPMD rate coefficients for H + H2O2 -> OH + H2O are larger than H + H2O2 -> H-2 + H2O, but at very low temperatures below the room temperature, the H-2 + HO2 channel becomes dominant due to significant quantum tunneling effects in the H atom transfer process. Considering that the old experimental values vary widely from different groups, we expect that our theoretical investigations can motivate new experimental work, which facilitates a more reliable comparison between theory and experiment.
Language英语
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences
WOS IDWOS:000467780800005
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171900
Collection中国科学院大连化学物理研究所
Corresponding AuthorFu, Bina; Zhang, Donghui
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Zhongshan Rd 457, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Dept Chem Phys, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China
Recommended Citation
GB/T 7714
Lu, Xiaoxiao,Wang, Xingan,Fu, Bina,et al. Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2019,123(18):3969-3976.
APA Lu, Xiaoxiao,Wang, Xingan,Fu, Bina,&Zhang, Donghui.(2019).Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface.JOURNAL OF PHYSICAL CHEMISTRY A,123(18),3969-3976.
MLA Lu, Xiaoxiao,et al."Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface".JOURNAL OF PHYSICAL CHEMISTRY A 123.18(2019):3969-3976.
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