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Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction
Shen, Zhitao1,2; Ma, Haitao1; Zhang, Chunfang1,2; Fu, Mingkai1,2; Wu, Yanan1,2; Bian, Wensheng1,2; Cao, Jianwei1
Source PublicationNATURE COMMUNICATIONS
2017-01-17
DOI10.1038/ncomms14094
Volume8
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology
WOS SubjectMultidisciplinary Sciences
WOS Research AreaScience & Technology - Other Topics
WOS KeywordCLASSICAL TRAJECTORY CALCULATIONS ; DIFFERENTIAL CROSS-SECTIONS ; CD/CH BRANCHING RATIO ; ENERGY SURFACE ; CHEMICAL-REACTIONS ; QUANTUM DYNAMICS ; INSERTION REACTIONS ; CHLORINE ATOM ; STATE ; SIMULATIONS
AbstractEncouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(D-1) + D-2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces.
Language英语
WOS IDWOS:000392243800001
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/151879
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Shen, Zhitao,Ma, Haitao,Zhang, Chunfang,et al. Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction[J]. NATURE COMMUNICATIONS,2017,8.
APA Shen, Zhitao.,Ma, Haitao.,Zhang, Chunfang.,Fu, Mingkai.,Wu, Yanan.,...&Cao, Jianwei.(2017).Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction.NATURE COMMUNICATIONS,8.
MLA Shen, Zhitao,et al."Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction".NATURE COMMUNICATIONS 8(2017).
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