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An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction
Xu, Xin1; Chen, Jun2; Liu, Shu1; Zhang, Dong H.1
Corresponding AuthorLiu, Shu(liushu1985@dicp.ac.cn) ; Zhang, Dong H.(zhangdh@dicp.ac.cn)
Keywordpotential energy surface differential cross sections H-2 + SH quantum dynamics time-dependent wave packet
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
2019-04-15
ISSN0192-8651
DOI10.1002/jcc.25746
Volume40Issue:10Pages:1151-1160
Funding ProjectNational Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation[2016M600500] ; DICP[ZZBS201611] ; Chinese Academy of Sciences[XDB17010000] ; National Natural Science Foundation of China[21773235] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21590804] ; National Natural Science Foundation of China[21688102]
Funding OrganizationNational Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordCENTRIFUGAL SUDDEN APPROXIMATION ; ARRHENIUS TEMPERATURE-DEPENDENCE ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; ACCURACY
AbstractAn accurate potential energy surface for the ground electronic state of SH3 system has been constructed with 41,882 high level ab initio energy points and the neural network fitting method. The time-dependent wave packet method has been used to calculate the first state-to-state differential cross sections for the title reaction up to 1.2 eV in full dimensions, based on the reactant-product decoupling scheme. It is found that the majority of H2S are produced in the ground vibrational state, with a large fraction of available energy for the reaction ending up as product translational motion. The differential cross sections at the threshold energy are dominated by a very narrow peak in the backward direction. With the increase of collision energy, the width of the angular distribution increases considerably, which is a typical feature of a direct reaction via abstract mechanism, similar to the H-2 + OH -> H2O + H reaction. (c) 2018 Wiley Periodicals, Inc.
Language英语
Funding OrganizationNational Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS IDWOS:000459339000010
PublisherWILEY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166027
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu, Shu; Zhang, Dong H.
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Xiamen 361005, Peoples R China
Recommended Citation
GB/T 7714
Xu, Xin,Chen, Jun,Liu, Shu,et al. An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2019,40(10):1151-1160.
APA Xu, Xin,Chen, Jun,Liu, Shu,&Zhang, Dong H..(2019).An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction.JOURNAL OF COMPUTATIONAL CHEMISTRY,40(10),1151-1160.
MLA Xu, Xin,et al."An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction".JOURNAL OF COMPUTATIONAL CHEMISTRY 40.10(2019):1151-1160.
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