TDQDN.pptVIP

* * * * * * * * * * * * * * * * * * Results and Discussion Initial state reaction probabilities for H2 (ν1=0, j1) + C2H (vr2=vθ=vr3=0) → H + C2H2 as a function of kinetic energy for J=0 and j23=0 Results and Discussion Integral cross section for the collision of ground state H2 (ν1=0, j1=0) with C2H (vr2= vθ= vr3=0) as a function of kinetic energy Results and Discussion Rate constant comparison between present 8DOF results and the 7DOF results Results and Discussion Rate constant comparison between present 8DOF results, rescaled 8D results and using barrier height differences between Wang and Bowman’s PES and ab initio results, and various experimental results Conclusions on H2+C2H reaction Vibrational excitations --vibrational excitations of H2 molecule enhance the reactivity --vibrational excitations of C2H: 1. the stretching excitations don’t change the reactivity much 2. the bending excitations hinder the reactivity Rotational excitations --H2 rotational excitation 1. at lower energy, j1=0 gives the largest reaction probability 2. at higher energy, j1=3 state gives the largest reaction probability Comparison of rate constants 1. 8DOF result is slightly smaller than the 7DOF result 2. overall good agreement with the experiments Barrier height of the current PES is too large First 8DOF quantum dynamics calculation Collaborators and Acknowledgments Collaborators on the N+N2 project: Dr. James Stallcop, Dr. Winifred Huo, Dr. Chris Dateo and David Schwenke Proposed Future Research 量子反应动力学研究气体在催化表面的反应（Catalytic Surface Reactions) １. 动力学(dynamics)的研究要滞后于结构方面计算研究 ２. 预测催化表面化学反应速率是理解催化表面反应很重要的一步 　 ３. 量子反应动力学计算反应机率和反应分支，更重要的是来预测分子反应速率 　 ４.For example, HCOO/Cu (111) Proposed Future Research 量子反应动力学结合从头计算分子动力学(ab inito molecular dynamics)来研究 Chlorinated Hydrocarbons (CHCs) 对环境的影响。 很多工业、家庭、农业应用排放到环境中的CHCs对健康有害。因此研究各种类型的CHCs反应在最近几年引