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An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H + H2O2 two-channel reaction

文献类型：期刊论文

作者Fu, Bina2,3; Zhang, Dong H.2,3; Lu, Xiaoxiao1,2,3; Shao, Kejie2,3; Wang, Xingan1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2018-09-21
卷号20期号:35页码:23095-23105
ISSN号1463-9076
DOI10.1039/c8cp04045a
通讯作者Fu, Bina(bina@dicp.ac.cn) ; Wang, Xingan(xawang@ustc.edu.cn) ; Zhang, Dong H.(zhangdh@dicp.ac.cn)
英文摘要We report a new full-dimensional potential energy surface (PES) of the H + H2O2 reaction, covering both H-2 + HO2 and OH + H2O product channels. The PES was constructed using the recently proposed fundamental invariant neural network (FI-NN) approach based on roughly 110000 ab initio energy points by high level UCCSD(T)-F12/aug-cc-pVTZ calculations. The small fitting error (5.7 meV) and various tests imply a faithful representation of the discrete ab initio data over a large configuration space. Extensive quasiclassical trajectory (QCT) calculations were carried out on the new PES at a collision energy (E-c) of 15.0 kcal mol(-1). The reaction yields dominantly OH + H2O, because of the lower reaction barrier and much larger reaction exothermicity (approximate to 71 kcal mol(-1)) for this channel. Due to the exit barrier of both reaction channels, the most available energy is partitioned into the translational motion of the products. Considerable vibrational excitations of the H2O product are seen, particularly for the symmetric stretching and bending modes. The angular distributions show predominantly backward scattering, which is consistent with the direct rebound mechanism.
WOS关键词ACID-COATED VESSELS ; HYDROGEN-PEROXIDE ; TRANSITION-STATE ; OXYGEN REACTION ; SLOW REACTION ; 2ND LIMIT ; MECHANISM ; O(D-1) ; FLAMES ; RATES
资助项目National Natural Science Foundation of China[21673233] ; National Natural Science Foundation of China[21722307] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program[XDB17000000] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2015143]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000445220500069
出版者ROYAL SOC CHEMISTRY
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program ; Strategic Priority Research Program ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program ; Strategic Priority Research Program ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program ; Strategic Priority Research Program ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program ; Strategic Priority Research Program ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166952]  
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, Dong H.; Wang, Xingan
作者单位1.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Anhui, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Fu, Bina,Zhang, Dong H.,Lu, Xiaoxiao,et al. An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H + H2O2 two-channel reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(35):23095-23105.
APA Fu, Bina,Zhang, Dong H.,Lu, Xiaoxiao,Shao, Kejie,&Wang, Xingan.(2018).An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H + H2O2 two-channel reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(35),23095-23105.
MLA Fu, Bina,et al."An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H + H2O2 two-channel reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.35(2018):23095-23105.

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来源：大连化学物理研究所

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