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Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H-2 (D-2) reactions in the collision energy range of 0.04-10.00 eV
Song, Hongwei1,3; Li, Anyang1,4; Guo, Hua1; Xu, Yuntao2; Xiong, Bo2; Chang, Yih-Chung2; Ng, C. Y.2
2016-08-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume18Issue:32Pages:22509-22515
SubtypeArticle
AbstractTo understand the dynamics of H3O+ formation, we report a combined experimental-theoretical study of the rovibrationally state-selected ion-molecule reactions H2O+((XB1)-B-2; v(1)(+)v(2)(+)v(3)(+); NKa+Kc++) + H-2 (D-2) -> H3O+ (H2DO+) + H (D), where (v(1)(+)v(2)(+)v(3)(+)) = (000), (020), and (100) and N-Ka+K-c+(+) = 0(00), 1(11), and 2(11). Both quantum dynamics and quasi-classical trajectory calculations were carried out on an accurate full-dimensional ab initio global potential energy surface, which involves nine degrees of freedom. The theoretical results are in good agreement with experimental measurements of the initial state specific integral cross-sections for the formation of H3O+ (H2DO+) and thus provide valuable insights into the surprising rotational enhancement and vibrational inhibition effects in these prototypical ion-molecule reactions that play a key role in the interstellar generation of OH and H2O species.
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c6cp04598g
WOS KeywordFORMING BIMOLECULAR REACTIONS ; ATOM ABSTRACTION REACTIONS ; DENSE INTERSTELLAR CLOUDS ; ION-MOLECULE REACTIONS ; DYNAMICS ; H3O+ ; OH+ ; H-2 ; WATER ; CO2
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000381436500055
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.apm.ac.cn/handle/112942/9574
Collection理论与交叉研究部
Affiliation1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Univ Calif Davis, Dept Chem, Davis, CA 95616 USA
3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
4.Northwest Univ, Coll Chem & Mat Sci, Xian 710069, Peoples R China
Recommended Citation
GB/T 7714
Song, Hongwei,Li, Anyang,Guo, Hua,et al. Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H-2 (D-2) reactions in the collision energy range of 0.04-10.00 eV[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(32):22509-22515.
APA Song, Hongwei.,Li, Anyang.,Guo, Hua.,Xu, Yuntao.,Xiong, Bo.,...&Ng, C. Y..(2016).Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H-2 (D-2) reactions in the collision energy range of 0.04-10.00 eV.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(32),22509-22515.
MLA Song, Hongwei,et al."Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H-2 (D-2) reactions in the collision energy range of 0.04-10.00 eV".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.32(2016):22509-22515.
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