Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences ...Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies （ZPEs） of the transition state.展开更多
1 Introduction The reaction of H （or D） atoms with Br<sub>2</sub> molecules is one of the typical heavy-light-heavy （HLH） kinetic systems. Studies on its experiments and theories have aroused great int...1 Introduction The reaction of H （or D） atoms with Br<sub>2</sub> molecules is one of the typical heavy-light-heavy （HLH） kinetic systems. Studies on its experiments and theories have aroused great interest for a long time. Jaffe and Clyne measured the reaction rate constants for the H+ Br<sub>2</sub> system at 295 K with a discharge flow-resonance absorption （DFRA） technique. To study the properties of the transition state, the measurement of展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No.10574083)the Natural Science Foundation of Shandong Province of China (Grant No.Y2006A23)+1 种基金the National Basic Research Program of China (Grant No.2006CB806000)the Open Fund of the State Key Laboratory of High Field Laser Physics (Shanghai Institute of Optics and Fine Mechanics)
文摘Quasi-classical trajectory （QCT） calculations are employed to study the dynamic properties for H（D）＋OF reactions on the adiabatic potential energy surface （PES） of the 1^3A″ triplet state. Obvious differences between the reaction probabilities for J=0, integral cross sections for J≠0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions axe found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies （ZPEs） of the transition state.
文摘1 Introduction The reaction of H （or D） atoms with Br<sub>2</sub> molecules is one of the typical heavy-light-heavy （HLH） kinetic systems. Studies on its experiments and theories have aroused great interest for a long time. Jaffe and Clyne measured the reaction rate constants for the H+ Br<sub>2</sub> system at 295 K with a discharge flow-resonance absorption （DFRA） technique. To study the properties of the transition state, the measurement of
