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探讨了CH自由基与NO_2反应的可能路径,通过计算确定了反应物,产物和稳定中间体的电子状态和平衡构型,并运用Gaussian-3方法和MRCISD方法对可能的反应路径进行了热力学计算.在多数情况下与实验值符合较好,对于个别与理论计算差别较大的实验值进行了评述.
The possible pathways for the reaction of CH radicals with NO 2 were discussed. The electronic states and equilibrium configurations of reactants, products and stable intermediates were determined. The possible reaction paths were calculated thermodynamically using Gaussian-3 method and MRCISD method In most cases, the experimental values are in good agreement with each other, and the experimental values which vary greatly between individual and theoretical calculations are reviewed.