Quantum mechanical treatment of the F+H2rarr;HF+H reaction

摘要

In this paper is presented a quantum dynamical study of the F+H2reaction within the infinite order sudden approximation for the energy rangeEtot=0.28ndash;0.50 eV. Results at various stages of the calculation are given ranging from the most detailed phases andSmatrices to the total integral cross sections. The accuracy of the IOS is assessed by comparisons of the averagelhyphen;labeled quantal IOS results with exact classical, initialhyphen;llabeled classical IOS, andlhyphen;initial labeled quantum IOS results. Comparison with experiment indicates that the qualitative statehyphen;tohyphen;state angular distributions are reproduced within this method. On the other hand, vibrational branching ratios for the product HF molecule are only partially reproduced. The main part of the discussion in the paper is devoted to the recent hypothesis concerning the existence of a superposition of resonances which strongly influence the angular distributions as a function of final vibrational state of the HF product.