Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface

doi:10.1021/acs.jpca.9b02526

	Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface
	Lu, Xiaoxiao 1,2,3; Wang, Xingan 3; Fu, Bina 1,2; Zhang, Donghui 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2019-05-09
卷号	123 期号:18 页码:3969-3976
ISSN号	1089-5639
DOI	10.1021/acs.jpca.9b02526
通讯作者	Fu, Bina(bina@dicp.ac.cn) ; Zhang, Donghui(zhangdh@dicp.ac.cn)
英文摘要	The 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.
资助项目	National 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]
WOS关键词	POLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; HYDROGEN-PEROXIDE ; STATISTICAL-MECHANICS ; RATE-CONSTANT ; OH ; PROGRAM ; VERSION ; HCL
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000467780800005
资助机构	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 ; 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
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171899]
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	Fu, Bina; Zhang, Donghui
作者单位	1.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
推荐引用方式 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.