Supplementary Material (ESI) for PCCP
This journal is © The Owner Societies 2004

Electronic Supplementary Information




Study of the IR and UV-Vis Absorption Cross-Sections, 
Photolysis and OH-Initiated Oxidation of CF3CHO 
and CF3CH2CHO


Stig R. Sellevåg(a) Tanya Kelly(b) Howard Sidebottom(b) and 
Claus J. Nielsen*(a)


(a) Department of Chemistry, University of Oslo, P.O. Box 1033 
Blindern, 0315 Oslo, Norway. E-mail: claus.nielsen@kjemi.uio.no; 
Tel: +47 22 85 56 80; Fax: +47 22 85 54 41
(b) Department of Chemistry, University College of Dublin, 
Belfield, Dublin 4, Eireland




Submitted to
Physical Chemistry Chemical Physics




TABLE S1. Absolute absorption cross-sections (base e) of 
CF3CHO in the 200–400 nm region at 298(2) K. The uncertainty 
in the cross-sections is estimated to be less than 10%.
--------------------------------------------------------------
Wavelength/nm	Cross-section/1E-20 cm2 molecule-1
200.0	0.238
201.0	0.241
202.0	0.230
203.0	0.231
204.0	0.231
205.0	0.222
206.0	0.227
207.0	0.216
208.0	0.213
209.0	0.205
210.0	0.197
211.0	0.192
212.0	0.179
213.0	0.172
214.0	0.159
215.0	0.152
216.0	0.140
217.0	0.132
218.0	0.121
219.0	0.113
220.0	0.105
221.0	0.098
222.0	0.090
223.0	0.084
224.0	0.080
225.0	0.076
226.0	0.074
227.0	0.073
228.0	0.075
229.0	0.075
230.0	0.078
231.0	0.081
232.0	0.086
233.0	0.091
234.0	0.097
235.0	0.104
236.0	0.112
237.0	0.121
238.0	0.131
239.0	0.142
240.0	0.155
241.0	0.169
242.0	0.184
243.0	0.201
244.0	0.220
245.0	0.240
246.0	0.262
247.0	0.285
248.0	0.311
249.0	0.339
250.0	0.369
251.0	0.400
252.0	0.433
253.0	0.472
254.0	0.511
255.0	0.548
256.0	0.591
257.0	0.638
258.0	0.686
259.0	0.737
260.0	0.789
261.0	0.840
262.0	0.896
263.0	0.954
264.0	1.020
265.0	1.090
266.0	1.150
267.0	1.220
268.0	1.290
269.0	1.350
270.0	1.420
271.0	1.500
272.0	1.580
273.0	1.660
274.0	1.740
275.0	1.820
276.0	1.890
277.0	1.960
278.0	2.030
279.0	2.110
280.0	2.190
281.0	2.280
282.0	2.350
283.0	2.420
284.0	2.500
285.0	2.570
286.0	2.630
287.0	2.670
288.0	2.730
289.0	2.790
290.0	2.860
291.0	2.920
292.0	2.940
293.0	3.000
294.0	3.050
295.0	3.060
296.0	3.080
297.0	3.080
298.0	3.100
299.0	3.140
300.0	3.170
301.0	3.200
302.0	3.150
303.0	3.120
304.0	3.150
305.0	3.130
306.0	3.070
307.0	3.030
308.0	2.970
309.0	2.950
310.0	2.920
311.0	2.920
312.0	2.910
313.0	2.780
314.0	2.670
315.0	2.650
316.0	2.620
317.0	2.520
318.0	2.420
319.0	2.330
320.0	2.250
321.0	2.190
322.0	2.130
323.0	2.080
324.0	2.060
325.0	1.900
326.0	1.720
327.0	1.640
328.0	1.620
329.0	1.550
330.0	1.440
331.0	1.350
332.0	1.260
333.0	1.180
334.0	1.130
335.0	1.060
336.0	1.010
337.0	0.993
338.0	0.891
339.0	0.730
340.0	0.622
341.0	0.585
342.0	0.569
343.0	0.531
344.0	0.471
345.0	0.425
346.0	0.385
347.0	0.337
348.0	0.310
349.0	0.286
350.0	0.246
351.0	0.235
352.0	0.232
353.0	0.162
354.0	0.096
355.0	0.071
356.0	0.058
357.0	0.050
358.0	0.044
359.0	0.042
360.0	0.038
361.0	0.036
362.0	0.036
363.0	0.032
364.0	0.033
365.0	0.032
366.0	0.028
367.0	0.025
368.0	0.025
369.0	0.023
370.0	0.022
371.0	0.023
372.0	0.022
373.0	0.021
374.0	0.021
375.0	0.022
376.0	0.022
377.0	0.020
378.0	0.019
379.0	0.019
380.0	0.017
381.0	0.018
382.0	0.018
383.0	0.017
384.0	0.018
385.0	0.017
386.0	0.017
387.0	0.018
388.0	0.018
389.0	0.016
390.0	0.016
391.0	0.016
392.0	0.017
393.0	0.016
394.0	0.014
395.0	0.014
396.0	0.015
397.0	0.014
398.0	0.013
399.0	0.011
400.0	0.013
--------------------------------------------------------------




TABLE S2. Absolute absorption cross-sections (base e) 
of CF3CH2CHO in the 200–400 nm region at 298(2) K. The 
uncertainty in the cross-sections is estimated to be 
less than 10%.
--------------------------------------------------------------
Wavelength/nm	Cross-section/1E-20 cm2 molecule-1
200.0	0.939
201.0	0.825
202.0	0.732
203.0	0.668
204.0	0.611
205.0	0.542
206.0	0.483
207.0	0.432
208.0	0.397
209.0	0.367
210.0	0.334
211.0	0.311
212.0	0.309
213.0	0.298
214.0	0.285
215.0	0.273
216.0	0.267
217.0	0.266
218.0	0.263
219.0	0.263
220.0	0.270
221.0	0.266
222.0	0.265
223.0	0.266
224.0	0.256
225.0	0.270
226.0	0.268
227.0	0.270
228.0	0.269
229.0	0.273
230.0	0.272
231.0	0.281
232.0	0.288
233.0	0.298
234.0	0.300
235.0	0.307
236.0	0.309
237.0	0.324
238.0	0.344
239.0	0.362
240.0	0.377
241.0	0.395
242.0	0.422
243.0	0.443
244.0	0.474
245.0	0.513
246.0	0.552
247.0	0.593
248.0	0.629
249.0	0.671
250.0	0.728
251.0	0.788
252.0	0.842
253.0	0.904
254.0	0.963
255.0	1.010
256.0	1.079
257.0	1.145
258.0	1.249
259.0	1.336
260.0	1.403
261.0	1.480
262.0	1.531
263.0	1.605
264.0	1.707
265.0	1.838
266.0	1.958
267.0	2.057
268.0	2.125
269.0	2.169
270.0	2.223
271.0	2.296
272.0	2.426
273.0	2.577
274.0	2.719
275.0	2.832
276.0	2.887
277.0	2.921
278.0	2.942
279.0	2.978
280.0	3.071
281.0	3.215
282.0	3.372
283.0	3.494
284.0	3.546
285.0	3.542
286.0	3.534
287.0	3.513
288.0	3.508
289.0	3.585
290.0	3.685
291.0	3.795
292.0	3.845
293.0	3.810
294.0	3.763
295.0	3.721
296.0	3.647
297.0	3.620
298.0	3.608
299.0	3.673
300.0	3.753
301.0	3.756
302.0	3.665
303.0	3.530
304.0	3.366
305.0	3.205
306.0	3.114
307.0	3.056
308.0	3.036
309.0	3.066
310.0	3.133
311.0	3.147
312.0	3.040
313.0	2.831
314.0	2.562
315.0	2.300
316.0	2.109
317.0	1.972
318.0	1.934
319.0	1.925
320.0	1.916
321.0	1.947
322.0	1.974
323.0	1.927
324.0	1.794
325.0	1.593
326.0	1.321
327.0	1.092
328.0	0.938
329.0	0.818
330.0	0.757
331.0	0.740
332.0	0.742
333.0	0.718
334.0	0.717
335.0	0.706
336.0	0.673
337.0	0.607
338.0	0.506
339.0	0.390
340.0	0.277
341.0	0.206
342.0	0.138
343.0	0.103
344.0	0.107
345.0	0.089
346.0	0.081
347.0	0.091
348.0	0.069
349.0	0.056
350.0	0.067
351.0	0.039
352.0	0.052
353.0	0.050
354.0	0.024
355.0	0.056
356.0	0.045
357.0	0.046
358.0	0.040
359.0	0.035
360.0	0.026
361.0	0.054
362.0	0.032
363.0	0.036
364.0	0.034
365.0	0.017
366.0	0.022
367.0	0.026
368.0	0.044
369.0	0.044
370.0	0.024
371.0	0.020
372.0	0.033
373.0	0.030
374.0	0.019
375.0	0.045
376.0	0.038
377.0	0.049
378.0	0.047
379.0	0.036
380.0	0.027
381.0	0.042
382.0	0.056
383.0	0.025
384.0	0.027
385.0	0.037
386.0	0.026
387.0	0.031
388.0	0.046
389.0	0.027
390.0	0.036
391.0	0.031
392.0	0.040
393.0	0.043
394.0	0.018
395.0	0.028
396.0	0.039
397.0	0.035
398.0	0.033
399.0	0.014
400.0	0.022
--------------------------------------------------------------




TABLE S3. FACSIMILE kinetic model of the CF3CHO/CH3CH3/H2/O3 
reaction system
--------------------------------------------------------------
* ============================================;
* OSLO REACTION CHAMBER                       ;
* V = 250 L, PTOT = 760 Torr, T = 298 K       ;
* Purified air                                ;
*                                             ;
* Modelling of the reactions:                 ;
*  CF3CHO + OH --> Products                   ;
*  C2H6   + OH --> Products                   ;
*                                             ;
* OH Precursors: O3 + H2                      ;
* Photolysis at lambda-max = 310 nm           ;
* ============================================;


EXECUTE OPEN 8 "F:\Fac_jobs\cf3_chem.out"; 


PARAMETER
TEMP 298
PTOT 760
PO2 0.21
PPM 2.46D+13
M
K01
K02 1.1D-10
K03 2.2D-10
K04 K05 K06 K07
K08 2.4D-10
K09 5.6D-12
K10 7.2D-11
K11 2.4D-12
K12 K13 K14 K15 K16 K17
K18 K19 K20 K21 K22 K23
K24 K25 K26 K27 K28 K29
K30 K31
K32 2.4D-13
K33 3.8D-15
K34 7.8D-12
K35 K36
K37 9.5D-15
K38 2.9D-12
K39 1.9D-11
K40 1.6D-11
K41 5.00D-12
K42
K43 5.21D-12
K44 K45
K46 1.0D-17
K47 1.92D-15
K48 K49
K50 9.2D-12
K51 5.50D-12
K52 2.4D-13
K53 4.80D-13
K54 7.5D-15
K55 7.3D-13
K56 1.0D-11
K57 K58
K59 3.0D-15
K60 1.0D-1
K61 2.0D-14
K62
K63 3.0D-12
K64 1.0D-1
K65 2.62D-11
K66 1.70D-10
K67 2.30D-11
K68 1.6D-11
K69  
K70 1.80D-12
K71 1.0D-11 
K72
K73 9.2D-12
K74 2.0D-11 
K75 1.8D-11 
K76 3.8D-4
K77 7.7D-12
K78 1.8D-11
K79 4.5
K80 1.0D-11
K81 1.0D-11
K82 3.0D-4
K83 5.4D-11
;


VARIABLE
O3 O2 O1D H2 OH H
O3P N2 HO2 H2O H2O2
NO NO2 HONO HNO3
C2H6 C2H5 C2H4 C2H5O2
C2H5OH CH3CHO C2H5O
CH3CHOH CH3CO CH3CO3
CH3CO2 CH3O2 CH3OOH CH3O
CH3CO3NO2 CH3O2NO2 CF3CO3NO2
CH3 HCHO HCO CO CO2 
CF3CHO CF3CO CF3 CF3CO3 FNO 
CF3CO2 CF3O2 CF3O CF2O 
F CHF3 CF3OH HF
S1 S2 S3 S4 S5 S6 S7
C2H6ppm CF3CHOppm 
CF2Oppm HFppm CF3OHppm
CH3CO3NO2ppm CF3CO3NO2ppm
S1ppm S2ppm S3ppm S7ppm
;


COMPILE INSTANT;
M = 2.46D19*PTOT/760;	
O2 = M*PO2;
N2 = M*(1-PO2);
NO = 0.01*PPM;
O3 = 200*PPM;
H2 = 5000*PPM; 
C2H6 = 3.0*PPM;
CF3CHO = 3.0*PPM;
RO2 = C2H5O2 + CH3O2 + CF3O2;
K04 = 3.2D-11*EXP(67/TEMP);
K05 = 1.8D-11*EXP(107/TEMP);
K06 = 5.6D-34*M*(TEMP/300)@(-2.8);
K07 = 8.0D-12*EXP(-2060/TEMP);
K12 = 5.4D-32*((TEMP/300)@-1.8)*M;
K13 = 2.3D-11*EXP(110/TEMP);
K14 = 2.7D-11*EXP(224/TEMP);
K15 = 1.4D-12*EXP(-2000/TEMP);
K16 = 7.7D-12*EXP(-2100/TEMP);
K17 = 7.9D-14*((TEMP/298)@2.6)*EXP(945/TEMP);
K18 = 6.9D-31*((TEMP/300)@-0.8)*M;
K19 = 4.8D-11*EXP(250/TEMP);
K20 = 2.9D-12*EXP(-160/TEMP);
K21 = 1.9D-12*EXP(-1000/TEMP);
K22 = 2.2D-13*EXP(600/TEMP);
K23 = 1.4D-14*EXP(-600/TEMP);
K24 = 1.0D-31*((TEMP/300)@-1.6)*M;
K25 = 6.5D-12*EXP(120/TEMP);
K26 = 2.7D-12*EXP(260/TEMP);
K27 = 7.4D-31*((TEMP/300)@-2.4)*M;
K28 = 2.6D-30*((TEMP/300)@-2.9)*M;
K29 = 3.7D-12*EXP(240/TEMP);
K30 = 3.3D-39*EXP(530/TEMP);
K31 = 1.8D-12*EXP(-1370/TEMP);
K35 = 0.38*6.4D-14;
K36 = 0.62*6.4D-14;
K42 = 1.00D-11*0.7*RO2;
K44 = 1.82D-13*EXP(416/TEMP)*0.33*RO2;
K45 = 1.82D-13*EXP(416/TEMP)*0.335*RO2;
K48 = 1.90D-12*EXP(190/TEMP);
K49 = 1.00D-12*EXP(190/TEMP);
K57 = 1.00D-11*RO2;
K58 = 1.82D-13*EXP(416/TEMP)*RO2;
K62 = 4.7D-12*EXP(-400/TEMP);
K69 = 1.0D-18*M;
K72 = 1.0D-18*M;
**;   


COMPILE LIGHTON;
K01 = 3.0D-2;
**;


COMPILE LIGHTOFF;
K01 = 0.0;
**;


COMPILE EQUATIONS; 
*;
* OH source;
*;  
% K01: O3 = O2 + O1D; * 3.0D-2 Estimate; 
% K02: O1D + H2 = OH + H; * 1.1D-10;
% K03: O1D + H2O = OH + OH; * 2.2D-10;
*;  
* Ox Chemistry; 
*;
% K04: O1D + O2 = O3P + O2; * 3.2D-11*EXP(67/TEMP);
% K05: O1D + N2 = O3P + N2; * 1.8D-11*EXP(107/TEMP);
% K06: O3P + O2 = O3; * 5.6D-34*M*(TEMP/300)@(-2.8);
% K07: O3P + O3 = O2 + O2; * 8.0D-12*EXP(-2060/TEMP);
% K08: O1D + O3 = O2 + O2; * 2.4D-10;
*;
* HOx Chemistry;
*;
% K09: H + HO2 = H2 + O2; * 5.6D-12;
% K10: H + HO2 = OH + OH; * 7.2D-11;
% K11: H + HO2 = H2O + O3P; * 2.4D-12;
% K12: H + O2 = HO2; * 5.4D-32*((TEMP/300)@-1.8)*M;
% K13: O3P + OH = O2 + H; * 2.3D-11*EXP(110/TEMP);
% K14: O3P + HO2 = OH + O2; * 2.7D-11*EXP(224/TEMP);
% K15: O3P + H2O2 = OH + HO2; * 1.4D-12*EXP(-2000/TEMP);
% K16: OH + H2 = H2O + H; * 7.7D-12*EXP(-2100/TEMP);
% K17: OH + OH = H2O + O3P; * 7.9D-14*((TEMP/298)@2.6)*EXP(945/TEMP);
% K18: OH + OH = H2O2; * 6.9D-31*((TEMP/300)@-0.8)*M; 
% K19: OH + HO2 = H2O + O2; * 4.8D-11*EXP(250/TEMP);
% K20: OH + H2O2 = H2O + HO2; * 2.9D-12*EXP(-160/TEMP);
% K21: OH + O3 = HO2 + O2; * 1.9D-12*EXP(-1000/TEMP);
% K22: HO2 + HO2 = H2O2 + O2; * 2.2D-13*EXP(600/TEMP);
% K23: HO2 + O3 = OH + O2 + O2; * 1.4D-14*EXP(-600/TEMP);
*; 
* NOx Chemistry;
*;
% K24: O3P + NO = NO2; * 1.0D-31*((TEMP/300)@-1.6)*M;
% K25: O3P + NO2 = O2 + NO; * 6.5D-12*EXP(120/TEMP);
% K26: OH + HONO = H2O + NO2; * 2.7D-12*EXP(260/TEMP);
% K27: OH + NO = HONO; * 7.4D-31*((TEMP/300)@-2.4)*M;
% K28: OH + NO2 = HNO3; * 2.6D-30*((TEMP/300)@-2.9)*M;
% K29: HO2 + NO = OH + NO2; * 3.7D-12*EXP(240/TEMP);
% K30: NO + NO + O2 = NO2 + NO2; * 3.3D-39*EXP(530/TEMP);
% K31: NO + O3 = NO2 + O2; * 1.8D-12*EXP(-1370/TEMP);
*;
* Degradation of C2H6;
*;
% K32: OH + C2H6 = H2O + C2H5; * 2.4D-13;
% K33: C2H5 + O2 = C2H4 + HO2; * 3.8D-15;
% K34: C2H5 + O2 = C2H5O2; * 7.8D-12;
% K35: C2H5O2 + C2H5O2 = C2H5OH + CH3CHO + O2; * 0.38*6.4D-14;
% K36: C2H5O2 + C2H5O2 = C2H5O + C2H5O + O2; * 0.62*6.4D-14;
% K73: C2H5O2 + NO = C2H5O + NO2; * 9.2D-12;
% K37: C2H5O + O2 = CH3CHO + HO2; * 9.5D-15;
*;
* Degradation of C2H5OH;
*;
% K38: OH + C2H5OH = H2O + CH3CHOH; * 2.9D-12;
% K39: CH3CHOH + O2 = CH3CHO + HO2; * 1.9D-11;
*;
* Degradation of CH3CHO;
*;
% K40: OH + CH3CHO = H2O + CH3CO; * 1.6D-11;
% K41: CH3CO + O2 = CH3CO3; * 5.00D-12;
% K42: CH3CO3 = CH3O2; * 1.00D-11*0.7*RO2 MCM;
% K68: CH3CO3 + CH3CO3 = CH3CO2 + CH3CO2 + O2; * 1.6D-11;
% K74: CH3CO3 + NO = CH3CO2 + NO2; * 2.0D-11;
% K75: CH3CO3 + NO2 = CH3CO3NO2; * 1.2D-11;
% K76: CH3CO3NO2 = CH3CO3 + NO2; * 3.8D-4;
% K69: CH3CO2 = CH3 + CO2; * 1.0D-18*M Assumed step;
% K70: CH3 + O2 = CH3O2; * 1.80D-12;
% K43: CH3O2 + HO2 = CH3OOH + O2; * 5.21D-12;
% K44: CH3O2 = CH3O; * 1.82D-13*EXP(416/TEMP)*0.33*RO2 MCM;
% K45: CH3O2 = HCHO; * 1.82D-13*EXP(416/TEMP)*0.335*RO2 MCM;
% K46: CH3O2 + O3 = CH3O; * 1.0D-17 98TYN/WAL;
% K77: CH3O2 + NO = CH3O + NO2; * 7.7D-12;
% K78: CH3O2 + NO2 = CH3O2NO2; * 1.8D-11;
% K79: CH3O2NO2 = CH3O2 + NO2; * 4.5;
% K47: CH3O + O2 = HCHO + HO2; * 1.92D-15;
*;
* Degradation of CH3OOH;
*;
% K48: OH + CH3OOH = CH3O2; * 1.90D-12*EXP(190/TEMP);
% K49: OH + CH3OOH = HCHO + OH; * 1.00D-12*EXP(190/TEMP);
*;
* Degradation of HCHO;
*;
% K50: OH + HCHO = H2O + HCO; * 9.2D-12;
% K51: HCO + O2 = CO + HO2; * 5.50D-12;
% K52: CO + OH = CO2 + H; * 2.4D-13 97DEM/SAN;
*;
* Degradation of CF3CHO;
*;
% K53: OH + CF3CHO = H2O + CF3CO; * 4.80D-13 This work;
% K54: CF3CO = CF3 + CO; * 7.5D-15 bimolec. 95MAR/SZE;
% K55: CF3CO + O2 = CF3CO3; * 7.3D-13 94WAL/HUR3;
% K56: CF3 + O2 = CF3O2; * 1.0D-11;
% K57: CF3CO3 = CF3O2; * 1.00D-11*RO2 Estimate;
% K71: CF3CO3 + CF3CO3 = CF3CO2 + CF3CO2 + O2; * 1.0D-11 Estimate;
% K80: CF3CO3 + NO = CF3CO2 + NO2; * 1.0D-11 Estimate;
% K81: CF3CO3 + NO2 = CF3CO3NO2; * 1.0D-11 Estimate;
% K82: CF3CO3NO2 = CF3CO3 + NO2; * 3.0D-4 Estimate;
% K72: CF3CO2 = CF3 + CO2; * 1.0D-18*M Assumed step;
% K58: CF3O2 = CF3O; * 1.82D-13*EXP(416/TEMP)*RO2 Estimate;
% K59: CF3O2 + O3 = CF3O; * 3.0D-15;
*;
* Sinks for CF3O;
*;
% K60: CF3O = CF2O + F; * 1.0D-1 Estimate;
% K61: CF3O + H2 = CF3OH + H + S1; * 2.0D-14 Estimate; 
% K62: CF3O + C2H6 = CF3OH + C2H5 + S2; * 4.7D-12*EXP(-400/TEMP);
% K63: CF3O + CF3CHO = CF3OH + CF3CO + S3; * 3.0D-12 Estimate;
% K83: CF3O + NO = CF2O + FNO + S7; * 5.4D-11;
*;
* Degradation of CF3OH;
*;
% K64: CF3OH = CF2O + HF; * 1.0D-1 Estimate;
*;
* Sinks for F atoms;
*;
% K65: F + H2 = HF + H + S4; * 2.62D-11;
% K66: F + C2H6 = HF + C2H5 + S5; * 1.70D-10 95MOO/SMI;
% K67: F + CF3CHO = HF + CF3CO + S6; * 2.30D-11 94WAL/HUR3;
*;


**;


SETPSTREAM 1 8;
TIME C2H6ppm CF3CHOppm CF2Oppm S1ppm S2ppm S3ppm S7ppm
; 
**;


COMPILE OUT;
PSTREAM 1 ;
**;


COMPILE PPM;
C2H6ppm = C2H6/PPM;
CF3CHOppm = CF3CHO/PPM;
CF2Oppm = CF2O/PPM;
HFppm = HF/PPM;
CF3OHppm = CF3OH/PPM;
CH3CO3NO2ppm = CH3CO3NO2/PPM;
CF3CO3NO2ppm = CF3CO3NO2/PPM;
S1ppm = S1/PPM;
S2ppm = S2/PPM;
S3ppm = S3/PPM;
S7ppm = S7/PPM;
CALL OUT;
**;


WHENEVER TIME= 90*(+10) 0 % CALL PPM;
TIME=0 CALL LIGHTON RESTART;
TIME=60 CALL LIGHTOFF RESTART;
TIME=180 CALL LIGHTON RESTART;
TIME=240 CALL LIGHTOFF RESTART;
TIME=360 CALL LIGHTON RESTART;
TIME=420 CALL LIGHTOFF RESTART;
TIME=540 CALL LIGHTON RESTART;
TIME=600 CALL LIGHTOFF RESTART;
TIME=720 CALL LIGHTON RESTART;
TIME=780 CALL LIGHTOFF RESTART;
TIME=900 CALL LIGHTON RESTART;
**;


BEGIN;
STOP;


REFERENCES
The rate constants are taken from
R. Atkinson et al., J. Phys. Chem. Ref. Data, 1997, 26, 521
unless specified otherwise.


Rate constants marked with "SQUIB" are taken from
The NIST Chemical Kinetics Database,
NIST Standard Reference Database 17-2Q98,
National Institute of Standards and Technology,
Gaithersburg, MD 20899, USA.


MCM = Master Chemical Mechanism


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