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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
刊名NATURE COMMUNICATIONS
2017-01-17
DOI10.1038/ncomms14094
8
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Multidisciplinary Sciences
研究领域[WOS]Science & Technology - Other Topics
关键词[WOS]CLASSICAL TRAJECTORY CALCULATIONS ; DIFFERENTIAL CROSS-SECTIONS ; CD/CH BRANCHING RATIO ; ENERGY SURFACE ; CHEMICAL-REACTIONS ; QUANTUM DYNAMICS ; INSERTION REACTIONS ; CHLORINE ATOM ; STATE ; SIMULATIONS
英文摘要Encouraged 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.
语种英语
WOS记录号WOS:000392243800001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/151879
专题中国科学院大连化学物理研究所
作者单位1.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
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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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