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5 Complex Reactive Applications: A Forward Look to Open Science
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0.5
1.0
expt
QCT
0.0
0.5
1.0
0.0
0.5
1.0
N(Θ) /arb. units
0
10 20 30 40 50 60
LAB scattering angle, Θ /deg
0.0
0.5
1.0
OH
OH
OH
OH
Θ CM
Θ CM
Θ CM
Θ CM
best-fit
Leiden PES
YMS PES
LTSH PES
Fig. 5.4 Measured (solid circles) versus computed (solid lines) lab PAD of CO 2 at E c = 14.1 Kcal
mole −1 for the Leiden, YMS, and LTSH PESs (see Ref. [108]). Best fit to experimental results are
shown in the top panel
5 Complex Reactive Applications: A Forward Look to Open Science
0.0
0.5
1.0
expt
QCT
0.0
0.5
1.0
0.0
0.5
1.0
N(Θ) /arb. units
0
10 20 30 40 50 60
LAB scattering angle, Θ /deg
0.0
0.5
1.0
OH
OH
OH
OH
Θ CM
Θ CM
Θ CM
Θ CM
best-fit
Leiden PES
YMS PES
LTSH PES
Fig. 5.4 Measured (solid circles) versus computed (solid lines) lab PAD of CO 2 at E c = 14.1 Kcal
mole −1 for the Leiden, YMS, and LTSH PESs (see Ref. [108]). Best fit to experimental results are
shown in the top panel