c full N2/O2/H2O/CO2 model; March 1994
c
symbol energy yinit MolWt StatWt
Csubv ion_Z Q_flag
e 0.00 0. 0 1. 1.5 -1 F
N2 0.00 0.79 28 1. 2.5 0 T
N2v 0.29 0. 28 1. 2.5 0 F
N2A 6.17 0.0 28 1. 2.5 0 T
N2a 8.40 0.0 28 1. 2.5 0 T
N2+ 15.60 0.0 28 1. 2.5 +1
F
N4+ 15.60 0.0 56 1. 2.5 +1 F
O2 0.00 0.21 32 1. 2.5 0 T
O2v 0.00 0.0 32 1. 2.5 0 F
O2a1D 0.98
0.0 32 1. 2.5 0 T
O2B1S 1.63
0.0 32 1. 2.5 0 T
O2+ 12.06 0.0 32 1. 2.5 +1 F
O4+ 12.06 0.0 64 1. 2.5 +1 F
O2- -0.43 0.0 32 1. 2.5 -1 F
O 5.15 0.0 16 1. 1.5 0 T
O1D 7.30 0.0 16 1. 1.5 0 F
O1S 9.10 0.0 16 1. 1.5 0 F
O+ 13.66 0.0 16 1. 1.5 +1 F
O- 3.70 0.0 16 1. 1.5 -1 F
O3 1.51 0.0 48 1. 2.5 0 T
O3- -0.60 0.0 48 1. 2.5 -1 F
O3+ 14.31 0.0 48 1. 2.5 +1 F
O4- 0. 0.0 64 1. 2.5 -1 F
N 9.75 0.0 14 1. 1.5 0 F
NO 0.93 0.0 30 1. 2.5 0 F
NO+ 9.28 0.0 30 1. 2.5 +1 F
NO- 0.91 0.0 30 1. 2.5 -1 F
NO2 0.37 0.0 46
1. 2.5 0
F
NO2- -2.10
0.0 46 1. 2.5 -1 F
NO3 0.74 0.0 62 1. 2.5 0 F
NO3- -2.00
0.0 62 1. 2.5 -1 F
N2O 0.88 0.0 44 1. 2.5 0
T
N2O3 0.86
0.0 76 1. 2.5 0 F
H2O -2.51 0.025 18 1. 2.5 0 T
H 4.48 0.0 1 1.
1.5 0 F
H- 1.49 0.0 1 1. 1.5 -1 F
OH 5.12 0.0 17 1. 2.5 0 F
OH- -1.43 0.0 17 1. 2.5 -1 F
H2 0.00 0.0 2 1. 2.5 0
F
H2O+ 12.62
0.0 18 1. 2.5 +1 F
H3O+ 4.80
0.0 19 1. 2.5 +1 F
OH+ 12.94 0.0 17 1. 2.5 +1 F
HO2 0.217 0.0 33 1. 2.5 0 F
H2O2 -1.41
0.0 34 1. 2.5 0 F
H2O2- 2.9
0.0 34 1. 2.5 -1 F
H2O3- -1.23
0.0 50 1.
2.5 -1 F
H2O4- -1.4
0.0 66 1. 2.5 -1 F
H3O2- -2.50
0.0 35 1. 2.5 -1 F
NO-w 0.28
0.0 48 1. 2.5 -1 F
NO2-w -2.76
0.0 64 1. 2.5 -1 F
NH 0.00 0.0 15 1. 2.5 0 F
NH2 0.00 0.0 16 1. 2.5 0 F
HNO -0.50 0.0 31 1. 2.5 0 F
HNO2 -0.79
0.0 47 1. 2.5 0 F
HNO3 -1.40
0.0 63 1. 2.5 0 F
CO2 -4.06 0.00 44 1.0
3.5 0 T
CO2v -3.977 0. 44 1.0
3.5 0 F
CO -1.18 0. 28 1.0
2.5 0 F
CO3- 0. 0. 60 1.0
2.5 -1 F
CO4- 0. 0. 76 1.0
2.5 -1 F
CN 0. 0. 26 1.0
2.5 0 F
HCO 0. 0. 29 1.0
2.5 0 F
Ar 0.0 0.0 40 1.0
1.5 0 T
End_List
/
c Begining of Air Chemistry:
c Electron Processes:
c Processes involving solution of
Boltzmann's eqn:
Boltz
/
1 N2
+ 1 e -> 1
N2A + 1 e /
N2
N2A /
Boltz
/
1 N2
+ 1 e -> 1
N2a + 1 e /
N2
N2a /
Boltz
/
1 N2
+ 1 e -> 1
N2+ + 2 e /
N2
N2+ /
Boltz /
1 O2
+ 1 e -> 1
O2+ + 2 e /
O2
O2+ /
Boltz /
1 O2
+ 1 e -> 1 O2a1D
+ 1 e /
O2
O2a1D /
Boltz /
1 O2
+ 1 e -> 1 O2B1S
+ 1 e /
O2
O2B1S /
Boltz
/
1 O2
+ 1 e -> 1 O + 1 O + 1 e /
O2
O+O /
Boltz
/
1 O2
+ 1 e -> 1
O- + 1 O /
O2
O+O- /
Boltz
/
1 O2
+ 1 e -> 1
O2- /
O2
O2- /
Boltz
/
1 O
+ 1 e -> 1
O+ + 2 e /
O
O+ /
Boltz
/
1 O
+ 1 e -> 1
O1D + 1 e /
O
O1D /
Boltz
/
1 O
+ 1 e -> 1
O1S + 1 e /
O
O1S /
Boltz /
1 N2a
+ 1 e -> 1
N2+ + 2 e /
N2a
N2+ /
Boltz /
1 N2A
+ 1 e -> 1
N2+ + 2 e /
N2A
N2+ /
Boltz /
1 O2a1D + 1 e -> 1 O
+ 1 O + 1 e /
O2a1D
O+O /
Boltz
/
1 O2a1D + 1 e -> 1 O2+
+ 2 e /
O2a1D
O2+ /
Boltz
/
1 O2B1S + 1 e -> 1 O + 1 O
+ 1 e /
O2B1S
O+O /
Boltz
/
1 O2B1S + 1 e -> 1 O2+
+ 2 e /
O2B1S
O2+ /
Boltz
/
1 N2O
+ 1 e -> 1
N2 + 1 O- /
N2O
N2+O- /
Boltz
/
1 O3
+ 1 e -> 1
O3+ + 2 e /
O3
O3+
/
Boltz
/
1 H2O
+ 1 e -> 1 H + 1 OH
+ 1 e /
H2O
H+OH /
Boltz
/
1 H2O
+ 1 e -> 1
O1D + 1 H2 + 1 e /
H2O
O*+H2 /
Boltz /
1 H2O
+ 1 e -> 1
H2O+ + 2 e /
H2O
H2O+ /
Boltz
/
1 H2O
+ 1 e -> 1
OH- + 1 H /
H2O
OH-+H /
Boltz
/
1 H2O
+ 1 e -> 1
H- + 1 OH /
H2O
H-+OH /
Boltz
/
1 H2O
+ 1 e -> 1
H2 + 1 O- /
H2O
H2+O- /
c
**********************************************************************
c Electron "temperature"
dependent processes: /
c Recombination:
Etemp
/
1 e
+ 1 N2+ -> 1 N + 1 N /
5.400e-08
-0.39 / 2.2e-7 @
300K Biondi (76)
Etemp
1 e
+ 1 N2+ + 1 O2 -> 1 N2 + 1 O2
/
1.000e-26 /
Etemp
/
1 e
+ 1 O2+ -> 1 O + 1 O /
2.700e-08
-0.56 / 2.1e-7 @
300K Biondi (76)
Etemp
/
1 e
+ 1 O2+ -> 1 O + 1 O1D /
1.950e-07 /
Etemp
1 e
+ 1 O2+ + 1 O2 -> 1 O2 + 1 O2
/
8.000e-29 /
Etemp /
1 e
+ 1 NO+ -> 1 N + 1 O /
6.600e-08
-0.5 / 4.1e-7 @
300K Biondi (76)
Etemp
/
1 e
+ 1 NO+ + 1 O2 -> 1 NO + 1 O2
/
3.100e-23
-1.5 /
Etemp
/
1 e
+ 1 N4+ -> 1
N2 + 1 N + 1 N /
2.000e-06 /
Etemp
/
1 e
+ 1 O4+ -> 1
O2 + 1 O + 1 O /
2.000e-06 /
Etemp
/
1 e
+ 1 O4+ -> 1
O2 + 1 O2 /
1.100e-07 /
Etemp
/
1 e
+ 1 O+ + 1 e -> 1 O + 1 e
/
8.750e-27
-4.5 / CRR
Etemp
/
1 e
+ 1 O+ + 1 N2 -> 1 O + 1 N2
/
5.600e-27
-4.5 / CRR
Etemp /
1 e
+ 1 O+ + 1 O2 -> 1 O + 1 O2
/
5.600e-27
-4.5 / CRR
Etemp
/
1 e
+ 1 H2O+ -> 1 H +
1 OH /
1.100e-06
-0.5 / 6.6e-6 @ 300K
Etemp
/
1 e
+ 1 H2O+ -> 1 O + 1 H2 /
3.800e-07
-0.5 / 2.4e-6 @ 300K
Etemp
/
1 e
+ 1 H2O+ -> 1 O + 1 H
+ 1 H /
4.800e-07
-0.5 / 3.0e-6 @ 300K
Etemp /
1 e
+ 1 H3O+ -> 1
H2O + 1 H /
2.200e-06
-0.08 / 3.0e-6 @
300K Biondi (82) value for H3O+*(H2O)2
c Attachment:
Etemp /
1 e
+ 1 O2 + 1 O2 -> 1 O2- + 1 O2
/
2.200e-30 /
Etemp
1 e
+ 1 O2 + 1 N2 -> 1 O2- + 1 N2 /
1.000e-31 / K92 (#48)
Etemp
1 e
+ 1 O + 1 O2 -> 1 O- + 1 O2
/
1.000e-31 /
Etemp
1 e + 1 O + 1 N2
-> 1 O- + 1 N2 /
1.000e-31 /
c Etemp
c 1 e
+ 1 HO2 -> 1 H + 1 O2- /
c
5.000e-09 /
Etemp
1 e
+ 1 NO2 -> 1
O- + 1 NO /
3.400e-10
-2.4 3. / McDaniel, V. IV, p. 1472-1473
Etemp
1 e
+ 1 NO2 -> 1
NO2- /
4.000e-11 / McDaniel, V. IV, p. 1472-1473
Etemp
1 e
+ 1 O3 -> 1
O- + 1 O2 /
1.000e-11 /
c Etemp
c 1 e
+ 1 O -> 1
O- /
c
1.300e-15 /
Etemp
1 e
+ 1 O3 + 1 O2 -> 1 O3- + 1 O2
/
4.600e-28 /
Etemp
1 e
+ 1 NO -> 1
O- + 1 N /
3.400e-06
-8.2 15.2 / McDaniel, V. IV, p. 1472-1473
Etemp
1 e
+ 1 NO + 1 N2 -> 1 NO- + 1 N2 /
4.000e-29 / Smirnov, p. 117; k=4x10^-11 for [N2]=10^18
Etemp
1 e
+ 1 HNO2 -> 1
NO2- + 1 H /
5.000e-08 / McDaniel, V. IV, p. 1472-1473
Etemp
1 e
+ 1 HNO3 -> 1
NO2- + 1 OH /
5.000e-08 / McDaniel, V. IV, p. 1472-1473
c Etemp
c 1 e
+ 1 N2O + 1 N2 -> 1 N2O- + 1 N2
/
c 0.030e-31 / Smirnov, p. 117
c Dissociation:
Etemp
1 e
+ 1 O3 -> 1
O2 + 1 O + 1 e /
2.240e-08 /
c **********************************************************************
c Atomic & Molecular Reactions: Neutral Chemistry
Chem
1 O
+ 1 O + 1 N2 -> 1 O2 + 1 N2
/
6.498e-35
0. -1039. / NIST fit 196-5000 K
c K92 (#91): 2.76e-34 0. -720.
Chem
1 O
+ 1 O + 1 N -> 1 O2 + 1 N
/
6.498e-35
0. -1039. / use the rate for M = N2
Chem
1 O
+ 1 O2 + 1 O2 -> 1 O3 + 1 O2 /
2.413e-34
-1.029 -238.9 / NIST fit 80-3000 K; K92 (#95) has
c
6.9e-34 -1.25 0.0
Chem
1 O
+ 1 O2 + 1 N2 -> 1 O3 + 1 N2
/
2.413e-34
-1.029 -238.9 / NIST fit 80-3000 K; K92 (#94) has
c
6.2e-34 -2.0 0.0
Chem
1 O
+ 1 O2 + 1 O3 -> 1 O3 + 1 O3
/
1.430e-33
-2.
/ SGG87
Chem
1 O
+ 1 O2 + 1 O -> 1 O3 + 1 O
/
2.150e-34
0. -345. / SGG87
Chem
1 O
+ 1 O3 -> 2
O2 /
1.529e-11
0. 2185. / NIST fit 197-2000 K
c K92 (#82):
2.0e-11 0. -2300.
Chem
1 O
+ 1 NO + 1 N2 -> 1 NO2 + 1 N2
/
1.064e-31
-1.682 46.26 / NIST fit 200-3000 K; see also K92 (#96)
Chem
1 O
+ 1 NO + 1 O2 -> 1 NO2 + 1 O2
/
1.064e-31
-1.682 46.26 / NIST fit 200-3000 K; see also K92 (#96)
Chem
1 O
+ 1 NO -> 1
NO2 /
2.221e-11
0.459 -92.64 / NIST fit
200-1500 K
Chem
1 O
+ 1 NO -> 1
O2 + 1 N /
4.222e-11
0.0 23200. / NIST fit 1500-5000 K
Chem
1 O
+ 1 NO + 1 N2 -> 1 NO2 + 1 N2 /
1.064e-31
-1.682 46.26 / NIST fit 200-3000 K
Chem
1 O
+ 1 NO2 -> 1
O2 + 1 NO /
9.090e-12
0.18
/ K92 (#81)
c Chem
c 1 O
+ 1 NO2 -> 1 NO3 /
c
2.200e-11 / NIST fit; 200-400 K
Chem
1 O
+ 1 NO2 + 1 N2 -> 1 NO3 + 1 N2
/
1.065e-31
-2.157 46.59 / NIST fit; 200-400 K
Chem
1 O
+ 1 NO2 + 1 O2 -> 1 NO3 + 1 O2
/
1.065e-31
-2.157 46.59 / NIST fit 200-400 K; see K92 (#97)
Chem
1 O
+ 1 NO2 + 1 N2 -> 1 NO3 + 1 N2 /
1.065e-31
-2.157 46.59 / NIST fit 200-400 K; see K92 (#97)
Chem
1 O
+ 1 NO3 -> 1
O2 + 1 NO2 /
1.000e-11 / K92 (#83); NIST
c ---------------
Chem
1 N
+ 1 N + 1 N2 -> 1 N2 + 1 N2
/
8.270e-34
0. -500. / K92 (#90)
c NIST: ref 91PRA/SMI has k = 4.1e-34,
8.6e-34, 1.1e-33 for
c M = He, Ar, Xe respectively @ 293 K
Chem
1 N
+ 1 N + 1 N -> 1 N2 + 1 N
/
23.320e-34 0.
-500. / use rate
coefficient for M = N2
c but multiplied by 2.82 to reflect the
measurement of 1.25e-32
c by ref 88KNI/RUB listed in the NIST
database
Chem
1 N
+ 1 NO -> 1
N2 + 1 O /
3.513e-11
0. 49.84 / NIST fit 196-3000 K; see K92 (#76)
Chem
1 N
+ 1 O2 -> 1 NO + 1 O /
1.001e-11
0. 3473. / NIST fit 200-1000 K; see K92 (#74)
Chem
1 N
+ 1 NO2 -> 1
N2O + 1 O /
3.000e-12 / K92 (#79); NIST too
Chem
1 N
+ 1 O3 -> 1
NO + 1 O2 /
1.000e-16 / NIST; K92 (#75) has k <=
2.e-16
c ---------------
Chem
1 NO
+ 1 O3 -> 1 O2 + 1 NO2 /
4.300e-12
0. 1560. / K92 (#85)
c the 195-500 K fit from the NIST database
is 2.445e-12 0. 1446.
Chem
1 NO2
+ 1 O3 -> 1
NO3 + 1 O2 /
1.893e-13
0. 2542. / NIST fit 200-363 K; K92 (#87) has
Chem
1 NO3
+ 1 O3 -> 2
O2 + 1 NO2 /
1.000e-17 / NIST
c 1.2e-13
0. 2450.
c ---------------
Chem
1 NO
+ 1 NO2 + 1 N2 -> 1 N2O3 + 1 N2
/
9.110e-33 / NIST
c Chem
c 1 NO
+ 1 NO2 -> 1
N2O3 /
c
3.400e-12 / NIST
Chem
1 NO
+ 1 NO3 -> 2
NO2 /
1.113e-11
0. -220.9 / NIST fit 200-1100 K; K92 (#86) has
1.7e-11
c
------------------- Humid Air Chemistry Starts Here ---------------------
c Neutral Chemistry:
Chem
1 H
+ 1 O2 -> 1 O + 1 OH /
1.168e-10
0.2789 7860. / NIST fit 250-5300 K
Chem
1 H + 1 O2