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Analysis of O-O recombination reactions

Analysis of O-O recombination reactions. Amar Kamat , Adri van Duin 21 st Apr 2011. Methodology. O2. Set up random collisions between two O radicals in the presence of third body Ar

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Analysis of O-O recombination reactions

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  1. Analysis of O-O recombination reactions AmarKamat, Adri van Duin 21st Apr 2011

  2. Methodology O2 • Set up random collisions between two O radicals in the presence of third body Ar • First O radical has fixed position and velocity. Second O radical has randomly chosen position; it is shot towards a predetermined collision site • Criterion: relative approach velocity must be at least 2346 m/s for collision to take place (to overcome 5 kcal/mol reaction barrier) • Ar atom is shot (position chosen randomly again) towards collision site and its velocity magnitude is varied till collision is successful • 1324 successful recombination runs conducted Θ = 0 to π/2 Κ = 0 to 3π/2 offsetx = offsety = 0 to 2 Å rO2 = 6 to 12 Å rAr = 6 to 10 Å O1 θ κ  offset Ar

  3. O-O bond energy profile • Reaction barrier ~ 5 kcal/mol • Dissociation energy ~ 118 kcal/mol • Force field described in Chenoweth et al, 2001

  4. Distribution of how reaction energy is allocated to T, V and R modes in O2 molecule <Etrans>/D = 0.196 <Evib>/D = 0.961 <Erot>/D = 0.044 <x>calc = <Eint>/D = 1.005 <x> = 0.85 assumed by Doraiswamy, Kelley et al. (AIAA, Orlando 2011)

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