|
Rate constant
|
∂ ln [HO2]/∂k
i
|
∂ ln [O]/∂k
i
|
|---|
| |
IDM
|
R/DM
|
our algorithm
|
IDM
|
R/DM
|
our algorithm
|
|---|
|
k
2
|
0.683
|
0.683
|
0.68255
|
0.827
|
0.827
|
0.82719
|
|
k
3
|
0.700
|
0.700
|
0.69986
|
0.835
|
0.835
|
0.83486
|
|
k
4
|
-0.210
|
-0.209
|
-0.20917
|
-1.160
|
-1.156
|
-1.15579
|
|
k
8
|
-0.306
|
-0.306
|
-0.30569
|
-0.296
|
-0.296
|
-0.29599
|
|
k
9
|
0.210
|
0.210
|
0.20962
|
1.156
|
1.156
|
1.15628
|
|
k
10
|
0.164
|
0.164
|
0.16373
|
1.031
|
1.031
|
1.03065
|
|
k
11
|
-0.121
|
-0.121
|
-0.12087
|
-0.660
|
-0.659
|
-0.65906
|
|
k
12
|
0.188
|
0.188
|
0.18848
|
0.979
|
0.979
|
0.97926
|
|
k
13
| | | |
-0.327
|
-0.327
|
-0.32713
|
|
k
16
| | | |
-1.002
|
-1.000
|
-0.99990
|
|
k
22
|
0.686
|
0.685
|
0.68536
|
0.742
|
0.742
|
0.74169
|
- A tolerance of 10-15 is used for R/DM. A fourth-order adaptive Rosenbrock algorithm is used for integration and ± 5% variations of k
i
are used in the computation of the sensitivities w.r.t. k
i
using indirect method.
