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Experimental and theoretical differential cross sections for a four-atom reaction: HD + OH [right arrow] [H.sub.2]O + D.(REPORTS)(Author abstract)

Xiao, Chunlei ; Xu, Xin ; Liu, Shu ; Wang, Tao ; Dong, Wenrui ; Yang, Tiangang ; Sun, Zhigang ; Dai, Dongxu ; Zhang, Dong H. ; Yang, Xueming

Science, July 22, 2011, Vol.333(6041), p.440(3) [Periódico revisado por pares]

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  • Título:
    Experimental and theoretical differential cross sections for a four-atom reaction: HD + OH [right arrow] [H.sub.2]O + D.(REPORTS)(Author abstract)
  • Autor: Xiao, Chunlei ; Xu, Xin ; Liu, Shu ; Wang, Tao ; Dong, Wenrui ; Yang, Tiangang ; Sun, Zhigang ; Dai, Dongxu ; Zhang, Dong H. ; Yang, Xueming
  • Assuntos: Chemical Reactions -- Research ; Quantum Mechanics -- Usage
  • É parte de: Science, July 22, 2011, Vol.333(6041), p.440(3)
  • Descrição: Quantum dynamical theories have progressed to the stage in which state-to-state differential cross sections can now be routinely computed with high accuracy for three-atom systems since the first such calculation was carried out more than 30 years ago for the H + [H.sub.2] system. For reactions beyond three atoms, however, highly accurate quantum dynamical calculations of differential cross sections have not been feasible. We have recently developed a quantum wave packet method to compute full-dimensional differential cross sections for four-atom reactions. Here, we report benchmark calculations carried out for the prototypical HD + OH [right arrow] [H.sub.2]O + D reaction on an accurate potential, energy surface that yield differential cross sections in excellent agreement with those from a high-resolution, crossed-molecular beam experiment. 10.1126/science.1205770
  • Idioma: English

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