Quantum mechanical treatment of the F+D2→DF+D reaction

Abstract

Reactive infinite order sudden (RIOS) approximation calculations for the F+D2→DF+D reaction using the Muckerman 5 potential are reported. Primitive γ-dependent state resolved reaction amplitudes and probabilities, γ-averaged probabilities, vibrational state resolved angular distributions, total integral cross sections, and vibrational branching ratios are presented. The results are compared against results of other methods and against similar RIOS results for the F+H2→HF+H reaction. The accuracy of the RIOS results is discussed and in addition, qualitative comparison with experimental vibrational state resolved angular distributions is made. We find that the RIOS F+D2 results are similar to RIOS results for the F+H2 system. Similarly, experimental results for these two systems are in qualitative agreement with one another. In the case of comparison of RIOS and experimental vibrational state resolved angular distributions, qualitative agreement is obtained for the vf =3,2,1 DF product states. However, the RIOS results for DF (vf=4) are strongly backward scattered while most recent experiments show strong forward peaking. Analogously, the RIOS results for HF (vf=3) are strongly backward scattered while the most recent experimental results show strong forward peaking. Detailed analysis of the RIOS results using Smith’s lifetime matrix approach to characterizing resonances has been carried out. Clear evidence supporting the existence of resonances in the F+D2 system is found. The implications of all these results for the potential surface are discussed.