mit_2013 dum_plog

[jiweiqi]

!September 8, 2010 !Following C3H5 PES from J.A. Miller et al.; J.Phys.Chem.A H+aC3H4=aC3H5 1.0 0.0 0.0 PLOG / 0.001316 2.21e+61 -15.25 20076 / PLOG / 0.001316 2.80e+38 -8.67 8035 / PLOG / 0.039474 1.24e+52 -12.02 17839 / PLOG / 0.039474 6.93e+36 -8.19 7462 / PLOG / 1 4.67e+51 -11.45 21340 / PLOG / 1 3.32e+30 -5.78 6913 / PLOG / 10 3.75e+48 -10.27 22511 / PLOG / 10 2.29e+26 -4.32 6163 / PLOG / 100 4.23e+43 -8.61 22522 / PLOG / 100 4.38e+21 -2.71 5187 /

H+aC3H4=H+pC3H4 1.0 0.0 0.0 PLOG / 0.001316 8.49e+10 0.89 2503 / PLOG / 0.039474 1.48e+13 0.26 4103 / PLOG / 1 2.48e+15 -0.33 6436 / PLOG / 10 2.35e+25 -3.23 13165 / PLOG / 10 1.74e+07 1.98 4521 / PLOG / 100 1.02e+24 -2.67 15552 / PLOG / 100 4.63e+04 2.62 4466 /

H+aC3H4=CH3+C2H2 1.0 0.0 0.0 PLOG / 0.001316 1.23e+08 1.53 4737 / PLOG / 0.039474 2.72e+09 1.20 6834 / PLOG / 1 1.26e+20 -1.83 15003 / PLOG / 1 1.23E+04 2.68 6335 / PLOG / 10 1.68e+16 -0.60 14754 / PLOG / 10 3.31E+08 1.14 8886 / PLOG / 100 1.37e+17 -0.79 17603 / PLOG / 100 1.28E+06 1.71 9774 /

H+aC3H4=sC3H5 1.0 0.0 0.0 PLOG / 0.001315789 6.44E+102 -27.51 51768 / PLOG / 0.001315789 1.10E+54 -14.29 10809 / PLOG / 0.039473684 1.55E+53 -13.1 14472 / PLOG / 0.039473684 9.88E+44 -11.21 8212 / PLOG / 1 1.90E+53 -12.59 16726 / PLOG / 1 2.81E+40 -9.42 7850 / PLOG / 10 7.95E+51 -11.82 18286 / PLOG / 10 2.60E+35 -7.57 7147 / PLOG / 100 4.21E+52 -11.64 22262 / PLOG / 100 9.88E+29 -5.53 6581 /

H+pC3H4=sC3H5 1.0 0.0 0.0 PLOG / 0.001315789 8.85E+51 -13.04 12325 / PLOG / 0.001315789 1.97E+46 -11.91 7456 / PLOG / 0.039473684 3.17E+52 -12.69 14226 / PLOG / 0.039473684 2.59E+45 -11.23 8046 / PLOG / 1 2.87E+53 -12.51 16853 / PLOG / 1 6.93E+39 -9.11 7458 / PLOG / 10 9.51E+51 -11.74 18331 / PLOG / 10 6.80E+34 -7.29 6722 / PLOG / 100 4.51E+52 -11.58 22207 / PLOG / 100 5.65E+29 -5.39 6150 /

H+pC3H4=pC3H5 1.0 0.0 0.0 PLOG / 0.001315789 -1.71E+39 -10.47 7722 / PLOG / 0.001315789 1.49E+38 -10.11 7458 / PLOG / 0.039473684 3.38E+49 -12.75 14072 / PLOG / 0.039473684 2.98E+43 -11.43 8736 / PLOG / 1 1.37E+51 -12.55 15428 / PLOG / 1 5.75E+39 -9.51 8772 / PLOG / 10 3.88E+50 -11.9 16915 / PLOG / 10 4.33E+40 -9.6 9401 / PLOG / 100 2.17E+49 -11.1 18746 / PLOG / 100 3.44E+34 -7.36 8558 /

H+pC3H4=CH3+C2H2 1.0 0.0 0.0 PLOG / 0.001315789 2.44E+10 1.04 3980 / PLOG / 0.039473684 3.89E+10 0.989 4114 / PLOG / 1 3.46E+12 0.442 5463 / PLOG / 10 1.72E+14 -0.01 7134 / PLOG / 100 -7.41E+30 -5.54 12108 / PLOG / 100 1.90E+15 -0.29 8306 /

CH3+C2H2=pC3H5 1.0 0.0 0.0 PLOG / 0.001315789 -4.96E+126 -37.53 42751 / PLOG / 0.001315789 1.78E+41 -10.4 13647 / PLOG / 0.039473684 -6.80E+48 -12.27 16642 / PLOG / 0.039473684 1.52E+44 -10.73 15256 / PLOG / 1 1.19E+44 -10.19 18728 / PLOG / 1 8.49E+35 -8.43 12356 / PLOG / 10 6.02E+43 -9.74 20561 / PLOG / 10 3.04E+32 -7.01 12357 / PLOG / 100 1.42E+42 -8.91 22235 / PLOG / 100 1.69E+27 -5.07 11690 /

[jiweiqi]

http://pubs.acs.org/doi/abs/10.1021/jp804510k Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C3H5 Potential

[jiweiqi]

different A-factors between the original paper and mit_2013 mechanism

[jiweiqi]

! Replacing with SJK calculations (two PLOG fit, makes the system stiff) !!!!!!!!! iBuOH=iC4H8+H2O 1.000e+00 0.000 0.000 PLOG/0.0013 2.16E+94 -23.93 112313.4/ PLOG/0.0132 1.83E+89 -22.19 112653/ PLOG/0.1316 1.97E+82 -19.93 111844.8/ PLOG/1.0 3.57E+71 -16.66 107734/ PLOG/10.0 3.13E+51 -10.82 96480/ PLOG/100.0 4.24E+27 -4.0 80731.98/ DUPLICATE

iBuOH=iC4H8+H2O 1.000e+00 0.000 0.000 PLOG/0.0013 6.74E+41 -9.46 74714.76/ PLOG/0.0132 4.72E+38 -8.40 74113/ PLOG/0.1316 5.73E+31 -6.17 72051.7/ PLOG/1.0 5.18E+24 -3.95 69694.46/ PLOG/10.0 5.10E+16 -1.46 66679.9/ PLOG/100.0 5.83E+9 0.61 63570/ DUPLICATE

iBuOH=CH3+C3H7O-N2 1.000e+00 0.000 0.000 PLOG/0.0013 3.86E+123 -32.0 138678/ PLOG/0.0132 2.93E+112 -28.32 136273/ PLOG/0.1316 8.13E+104 -25.73 136287/ PLOG/1.0 7.15E+98 -23.67 136787.4/ PLOG/10.0 9.95E+24 -2.35 90619.7/ PLOG/100.0 5.40E+63 -13.26 120314.53/ DUPLICATE

iBuOH=CH3+C3H7O-N2 1.000e+00 0.000 0.000 PLOG/0.0013 1.33E+76 -18.54 107646.6/ PLOG/0.0132 2.47E+70 -16.65 106177/ PLOG/0.1316 8.83E+65 -15.18 105114.6/ PLOG/1.0 9.67E+56 -12.32 102256.9/ PLOG/10.0 -1.01E+61 -11.88 132857.36/ PLOG/100.0 2.71E+38 -6.52 95614.2/ DUPLICATE

[jiweiqi]

[jiweiqi]

http://pubs.acs.org/doi/abs/10.1021/jp804510k Miller, James A., et al. "Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C3H5 Potential†." The Journal of Physical Chemistry A 112.39 (2008): 9429-9438.

It's correct.