1) Use the hard sphere collision theory to calculate the A factor for the elementary reaction
NO+O3→NO2+O2 at 298, 500, and 1000 K. Calculate the steric factor when the experimental A
factor is 8 x 1011 cm3 mol-1
at 500 K.
2) The activation energy Ea can be defined from the Arrhenius expression as:
𝐸𝑎 = 𝑘𝑇
𝜕 ln 𝑘(𝑇)
Use the following equation:
𝑘(𝑇) = 𝜋𝑏𝑚𝑎𝑥
2 𝑣𝑟 exp (−
To show Ea=1/2 kT+ϵ*. What is the error when taking Ea= ϵ* for the first three reactions of Table 2.2
(Chemical Kinetics and Reaction Dynamics, P.L. Houston) at T in the middle of the temperature range.
3) The most accurate calculation of the H3 potential-energy surface in the region of the saddle point
gives a barrier height of 9.6 kcal/mol with a linear transition state with bond distances of 𝑅𝑎𝑏
ǂ = 0.83Å. The vibrational wavenumbers of the DH2 complex are 1664 cm-1
stretching) and 870 cm-1
(degenerate bending). The bond length and vibrational wavenumber of
H2 are 0.741 Å and 4300 cm-1
, respectively. Calculate the rate constant for D+H2→DH+H at 450
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