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题名: Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction
作者: Shen, Zhitao1, 2;  Ma, Haitao1;  Zhang, Chunfang1, 2;  Fu, Mingkai1, 2;  Wu, Yanan1, 2;  Bian, Wensheng1, 2;  Cao, Jianwei1
刊名: NATURE COMMUNICATIONS
发表日期: 2017-01-17
DOI: 10.1038/ncomms14094
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000392243800001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151879
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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