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Review on Molecular Dynamics Published in Accounts of Chemical Research
  English.dicp.cas.cn    Posted:2008-09-10
  A review with the title of "Dynamical Resonances in the Fluorine Atom Reaction with the Hydrogen Molecule", written by Prof. YANG Xueming and Prof. ZHANG Donghui of DICP, was published in the journal of Accounts of Chemical Research [Vol. 41,981-989 2008] appearing this month.

  The review paper introduced systematically the progress made on the studies of resonance states in the reaction of the fluorine atom with the hydrogen molecule via a combination of kinetic reaction experiments with theoretical computations by the scientists of Group 1102 of DICP, and the results were regarded as a breakthrough achievement in the research of molecular dynamics.

  By means of a home-made cross molecular beam - hydrogen atom Rydberg state tagging installation, the DICP scientists were able to determine experimentally the state-state differential scattering cross sections of the F+H2(v=0,j=0,1), HF+H, F+HD(v=0,j=0) andHF+D reactions having the highest precision ever obtained in gas phase kinetic measurements, and observed for the first time a forward scattering phenomenon in the F+H2(v=0,j=0,1)and HF(v'=2)+H reactions. In the theoretical aspect, ZHANG Donghui, in collaboration with XIE Daiqian of Nanjing University and XU Xin of Xiamen University, has constructed the most precise potential surface for the reaction, and carried out quantum kinetic calculations the results of which were highly consistent with those from the experiments. According to an analysis based on the quantum scattering theory, they showed that the forward scattering of the HF(v'=2) product from the F£«H2/HD reaction was resulted directly from the reaction resonance states, whilst those of the F+H2(v=0,j=0) and HF(v'=3)+H reactions were caused by the time delaying effect when the reaction products were passing the centrifugal potential of the HF(v'=3)-H' vibration adiabatic potential surface. Their studies gave an eventual and clear answer to the phenomenon of resonance states in this classical reaction system, which has been a pending problem in chemistry research lasting for over 30 years. 

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