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Up: The UMIST database for 1999

Subsections

   
2 The species and related data

The whole set of reactions contains 396 species (excluding the electrons), made from the 12 following elements: H, He, C, N, O, Na, Mg, Si, P, S, Cl, Fe. The species are tabulated in Table 1 and their heats of formation, where available, are listed in Table 2, while the dipole moments of the neutral molecules are given in Table 3.

2.1 The nomenclature

The functional site on the species has been highlighted whenever possible by writing it under a pseudo-developed form on the right of the species formula. Carboxylic acids end in "COOH'', aldehydes in "CHO'', alcohols in "COH'', thiols in "SH'', etc. For unsaturated or radical compounds the situation is more complex. For cyanopolyynes HCnN, a condensed formula is sufficient to describe the molecule because its triple and single bonds are regularly alternated. For other species, the formula should appear obvious: the charge on C2H7O+ is not on the same atom as for C2H6OH+; HCN carries H on C, whereas HNC carries H on the N atom. All the CnHm molecules are meant to be linear chains when written under their condensed form.

But there are difficult cases: for example, C3H3+ and H2C3H+ differ by their geometry: C3H3+ is a cycle, whereas H2C3H+ is linear with one triple bond (H2C-C$\equiv$CH+); Also, due to the lack of precision on the isomeric nature of C3Hn, n = 0..3, used in experiments and mentioned in the literature, no distinction has been made between l-C3Hn and c-C3Hn, as sometimes experiments cannot discriminate between the isomers (e.g., propyne HC$\equiv$C-CH3 and allene H2C=C=CH2). Therefore for more detailed data, the user is encouraged to refer to the bibliographic references.

The other delicate isomer distinction is between H2CCC, which carries both H on the same carbon atom, and C3H2, where both H are on distinct C atoms.

2.2 The conventions

Termolecular and collider reactions contain a catalyst species, the nature of which is not specified and is simply noted "M''. Software - available on-line on http://www.rate99.co.uk - which turns kinetic reaction sets into differential equation subroutines, automatically replaces M by the medium number density. To increase data readability for the user, the names of the two-letter elements have been rewritten as a capital letter followed by a lower-case letter (e.g. HE $\rightarrow$ He; SI $\rightarrow$ Si) and the electrons have been changed from "ELECTR'' to "e-''.


 

 
Table 1: List of the species found in the database. The 396 species are classified by their number of atoms and are vertically ordered by mass
Number of atoms
1 2 3 4 5 6 7 8 $\geq$ 9
H- H2+ H3+ CH3+ CH4+ CH5+ C2H5+ C2H6+ C2H7+
H+ H2 CH2+ CH3 CH4 C2H4+ C2H5 C2H6 CH3OCH3+
H HeH+ CH2 NH3+ NH4+ C2H4 CH3OH2+ C3H5+ C2H5OH+
He+ CH+ NH2+ NH3 C2H3+ CH2NH2+ C3H4+ H5C2O+ CH3OCH3
He CH NH2 H3O+ C2H3 CH4N+ C3H4 C4H4+ C2H5OH
C- NH+ H2O+ C2H2+ CH2NH CH3OH+ H4C2N+ H4C3N+ C2H7O+
C+ NH H2O C2H2 H3CO+ CH3OH CH3CHO+ COOCH4+ C2H6OH+
C OH+ C2H+ HCNH+ SiH4+ SiH5+ CH3CHO HCOOCH3 C4H5+
N+ OH- C2H H2CN SiH4 C3H3+ C4H3+ C5H3+ C2H6CO+
N OH HCN+ H2NC+ C3H2+ H2C3H+ C4H3 H3C4N+ C2H6CO
O- C2+ HNC H2CO+ C3H2 C3H3 H3C3N H3C4N C3H6OH+
O+ C2 HCN H2CO H2CCC CH3CN H3C3O+ C6H2+ H5C2O2+
O CN+ HOC+ HOCH CH2CN+ CH3CN+ PC2H4+ C6H2 C5H4+
Na+ CN- HCO+ SiH3+ CH2CN CH3CO+ C5H2+ H2C5N+ C5H4
Na CN HCO SiH3 CH2CO+ SiCH4+ C5H2 C7H+ C5H5+
Mg+ CO+ HN2+ H2NO+ CH2CO PCH4+ H2C4N+ C7H H4C4N+
Mg CO SiH2+ PH3+ SiCH3+ HCOOH2+ C6H+ C8+ C6H3+
Si+ N2+ SiH2 H2O2 SiCH3 C4H2+ C6H C8 C6H4+
Si N2 HNO+ H3S+ CH2PH C4H2 HC5N+ C7N+ H3C5N+
P+ SiH+ HNO C3H+ PCH3+ H2C3N+ HC5N C7N C6H5+
P SiH PH2+ C3H HCOOH C3H2O+ C7+   C6H6
S- NO+ PH2 C2NH+ H3CS+ SiC2H3+ C7   C6H7+
S+ NO O2H+ HC2O+ H3SiO+ PC2H3+     C7H2+
S PH+ O2H SiCH2+ PNH3+ C5H+     C7H2
Cl+ PH H2S+ SiCH2 C4H+ C5H     C7H3+
Cl O2+ H2S HNCO+ C4H HC4N+     C7H4+
Fe+ O2 C3+ SiNH2+ HC3N+ SiC3H2+     C7H4
Fe HS+ C3 PCH2+ HC3N C6+     H3C6N
  HS H2Cl+ HCO2+ HC3O+ C6     C7H5+
  HCl CNC+ H2CS+ SiC2H2+ C5N+     H4C6N+
  HCl+ C2N+ H2CS SiC2H2 C5N     C8H+
  SiC+ C2N H2SiO+ PC2H2+ SiC4H+     C8H
  SiC C2O+ H2SiO C5+ PC4H+     C8H2+
  SiN+ C2O PNH2+ C5 HC4S+     C8H2
  SiN HCSi+ C4+ C4N+       HC7N+
  CP+ HCSi C4 SiC3H+       HC7N
  CP OCN+ H2PO+ SiC3H       C8H3+
  CS+ OCN H2CCl+ H3S2+       H2C7N+
  CS HNSi+ C3N+ PC3H+       C8H4+
  SiO+ HNSi C3N HC3S+       H3C7N+
  SiO HCP+ C3O+ SiC4+       C8H5+
  PN+ HCP C3O SiC4       C9+
  PN CO2+ C2N2+ C4P+       C9
  NS+ CO2 SiC2H+ C4P       C9H+
  NS N2O SiC2H C4S+       C9H
  PO+ HCS+ SiNCH+ C4S       C9H2+
  PO HCS HC2P+         C9H2
  CCl+ SiOH+ HC2P         C9H3+
  CCl HPN+ HC2S+         C9H4+
  SO+ NO2+ HOCS+         H3C8N
  SO NO2 HSiO2+         C9H5+
  ClO+ HNS+ SiC3+         H4C8N+
  ClO HPO+ SiC3         C10+
  SiS HPO HSO2+         C9N+
  SiS+ HSO+ H2S2         C9N
  S2+ SiC2+ H2S2+         HC9N+
  S2 SiC2 C3P         HC9N
    SiNC+ C3S+         H2C9N+
    SiNC C3S         H3C9N+
    CCP+            
    CCP            
    C2S            
    C2S+            
    OCS+            
    OCS            
    SiO2            
    HSiS+            
    SO2+            
    SO2            
    HS2            
    HS2+            



 

 
Table 2: Species and heats of formation in kJ mol-1 at 0 K
H 216.0 He 0.0 C 711.2 N 470.8 O 246.8
Na 107.6 Mg 146.5 Si 446.0 P 315.6 S 274.7
Cl 119.6 Fe 414.0 H2 0.0 CH 592.5 NH 376.5
OH 38.4 SiH 374.9 PH 237.0 HS 136.5 HCl -92.1
C2 817.0 CN 436.8 CO -113.8 SiC 714.7 CP 447.6
CS 277.1 CCl 384.0 N2 0.0 NO 89.8 SiN 371.2
PN 105.8 NS 263.0 O2 0.0 SiO -101.6 PO -32.0
SO 5.0 ClO 101.8 SiS 104.6 S2 128.3 CH2 390.0
NH2 191.6 H2O -238.9 SiH2 289.0 PH2 112.3 H2S -17.6
C2H 560.0 HCN 135.5 HNC 201.0 HCO 44.8 HCSi ......
HCP 167.0 HCS 310.0 HNO 100.0 HNSi 162.8 O2H 13.4
HPO ...... HS2 ...... C3 831.0 CCN 556.0 CCO 282.6
SiC2 610.0 CCP ...... C2S 586.0 OCN 154.0 SiNC ......
CO2 -393.1 OCS -142.0 N2O 85.5 NO2 36.0 SiO2 -281.2
SO2 -294.3 CH3 149.0 NH3 -38.9 SiH3 202.9 C2H2 228.6
H2O2 -130.0 H2S2 16.0 H2CN 189.0 H2CO -104.7 SiCH2 ......
H2CS 105.0 H2SiO ...... C3H 602.5 SiC2H ...... HCCP ......
C4 1052.0 C3N ...... C3O ...... SiC3 ...... C3P ......
C3S 567.0 CH4 -66.8 SiH4 46.0 C2H3 262.2 CH2NH 110.0
SiCH3 ...... CH2PH ...... H2CCC 512.0 C3H2 ...... CH2CN 245.0
CH2CO -44.6 SiC2H2 ...... CHOOH -378.8 C4H ...... HC3N 351.0
SiC3H ...... C5 1081.0 SiC4 ...... C4P ...... C4S ......
C2H4 60.7 CH3OH -190.7 C3H3 343.0 CH3CN 81.0 C4H2 440.0
C5H ...... C6 1312.0 C5N ...... C2H5 130.0 C3H4 195.1
CH3CHO -155.0 H3C3N 184.0 C5H2 723.0 C6H ...... HC5N ......
C7 1325.0 C2H6 -69.1 HCOOCH3 -355.5 H3C4N 338.0 C6H2 652.0
C7H ...... C8 1487.0 C7N ...... CH3OCH3 -166.3 C2H5OH -217.1
C5H4 425.0 C7H2 933.0 C8H ...... HC7N ...... C9 1554.0
C2H6CO -217.2 H3C6N ...... C8H2 864.0 C9H ...... C9N ......
C7H4 ...... C9H2 1142.0 HC9N ...... H3C8N ...... H- 143.2
C- 589.3 O- 105.4 S- 75.0 OH- -137.7 CN- 63.6
H+ 1528.0 He+ 2372.0 C+ 1797.6 N+ 1873.1 O+ 1560.7
Na+ 603.4 Mg+ 884.2 Si+ 1233.0 P+ 1328.0 S+ 1272.0
Cl+ 1371.0 Fe+ 1173.0 H2+ 1488.3 HeH+ 1352.0 CH+ 1619.1
NH+ 1678.1 OH+ 1292.7 SiH+ 1136.2 PH+ 1219.0 HS+ 1137.0
HCl+ 1137.7 C2+ 1992.0 CN+ 1796.3 CO+ 1238.3 SiC+ ......
CP+ 1529.0 CS+ 1356.0 CCl+ 1243.0 N2+ 1503.3 NO+ 984.0
SiN+ ...... PN+ 1249.0 NS+ 1119.0 O2+ 1164.7 SiO+ 1001.2
PO+ 778.0 SO+ 1000.7 ClO+ 1158.0 SiS+ ...... S2+ 1031.0
H3+ 1107.0 CH2+ 1386.0 NH2+ 1266.4 H2O+ 977.9 SiH2+ 1155.2
PH2+ 1090.0 H2S+ 991.0 H2Cl+ 867.0 C2H+ 1689.0 HCN+ 1448.0
HCO+ 825.6 HOC+ 963.0 HCSi+ ...... HCP+ 1208.0 HCS+ 1018.0
N2H+ 1035.5 HNO+ 1074.4 HNSi+ ...... HPN+ ...... HNS+ ......
O2H+ 1108.5 SiOH+ ...... HPO+ ...... HSO+ ...... HSiS+ ......
S2H+ ...... C3+ 2004.0 CCN+ 1715.0 CNC+ 1620.0 C2O+ ......
SiC2+ 1594.0 CCP+ ...... C2S+ ...... NCO+ 1289.0 SiNC+ ......
CO2+ 935.7 OCS+ 936.0 NO2+ 977.0 SO2+ 894.0 CH3+ 1098.0
NH3+ 941.0 H3O+ 597.0 SiH3+ 992.0 PH3+ 966.0 H3S+ 797.0
C2H2+ 1328.5 HCNH+ 947.0 H2NC+ 1109.0 H2CO+ 944.5 SiCH2+ ......
PCH2+ ...... H2CS+ 1006.0 H2CCl+ 962.1 H2NO+ 939.7 SiNH2+ 889.9
PNH2+ ...... H2SiO+ ...... H2PO+ ...... H2S2+ 913.0 C3H+ 1593.0
CCNH+ 1531.0 HC2O+ 1096.0 C2HO+ ...... SiC2H+ ...... PC2H+ ......
HC2S+ ...... HNCO+ 1015.0 SiNCH+ ...... HCO2+ 589.0 HOCS+ 757.0
HSiO2+ ...... HSO2+ 597.0 C4+ 2187.0 C3N+ ...... C3O+ ......
SiC3+ ...... C3S+ ...... C2N2+ 1594.8 CH4+ 1140.0 NH4+ 630.0
SiH4+ 1170.0 C2H3+ 1120.9 H3CO+ 703.0 SiCH3+ 977.0 PCH3+ ......
H3CS+ 901.0 PNH3+ ...... H3SiO+ ...... H3S2+ ...... C3H2+ 1381.0
CH2CN+ 1214.0 CH2CO+ 882.7 SiC2H2+ ...... PC2H2+ ...... C4H+ 1805.0



 
Table 2: continued

HC3N+		 1474.0 HC3O+ 971.0 SiC3H+ ...... PC3H+ ...... HC3S+ ......
C5+ 2162.0 C4N+ ...... SiC4+ ...... C4P+ ...... C4S+ ......
CH5+ 905.0 SiH5+ 917.0 C2H4+ 1074.0 CH4N+ 745.0 CH2NH2+ ......
CH3OH+ 856.2 SiCH4+ 1015.0 PCH4+ ...... C3H3+ 1075.0 H2C3H+ ......
CH3CN+ 1258.0 CH3CO+ 653.0 SiC2H3+ ...... PC2H3+ ...... CHOOH2+ 403.0
C4H2+ 1422.0 H2C3N+ 1127.5 C3H2O+ 1157.0 SiC3H2+ ...... C5H+ ......
HC4N+ ...... SiC4H+ ...... PC4H+ ...... HC4S+ ...... C6+ ......
C5N+ ...... C2H5+ 914.0 CH3OH2+ 567.0 C3H4+ 1194.5 H4C2N+ 817.0
CH3CHO+ 831.9 PC2H4+ ...... C4H3+ 1217.0 H3C3O+ 751.0 C5H2+ ......
H2C4N+ ...... PC4H2+ ...... C6H+ ...... HC5N+ ...... C7+ 2299.0
C2H6+ 1043.0 C3H5+ 969.0 C2H5O+ 583.0 H5C2O+ ...... H4C3N+ 817.0
COOCH4+ 688.0 C5H3+ ...... H3C4N+ ...... C6H2+ 1569.0 H2C5N+ ......
C7H+ ...... C8+ ...... C7N+ ...... C2H7+ 856.4 C2H5OH+ 793.1
C2H6O+ 801.0 C4H5+ 1076.0 H5C2O2+ 386.0 C5H4+ 1332.0 H4C4N+ ......
C6H3+ ...... H3C5N+ ...... C7H2+ ...... C8H+ ...... HC7N+ ......
C9+ 2451.0 C2H6OH+ 542.0 C2H7O+ 507.0 C2H6CO+ 719.7 C5H5+ 1132.0
C6H4+ 1400.0 C7H3+ ...... C8H2+ 1741.0 H2C7N+ ...... C9H+ ......
C10+ ...... C9N+ ...... C3H6OH+ 490.0 C6H5+ 1141.3 C7H4+ ......
H4C6N+ ...... C8H3+ ...... H3C7N+ ...... C9H2+ ...... HC9N+ ......
C7H5+ ...... C8H4+ ...... C9H3+ ...... H2C9N+ ...... C8H5+ ......
C9H4+ ...... H4C8N+ ...... H3C9N+ ...... C9H5+ ......    
Notes: These data were compiled from the NIST-JANAF tables, mostly by H.-H. Lee (Ohio State University),
with the exception of the heats of formation for the carbon chains Cn, n = 2 - 7, which come from Gingerich
et al. (1994), and for the carbenes, H2Cn, which come from Bettens et al. (1995). The heat of formation
for CH2NH is taken from the NIST Webbook (Afeefy et al. 2000), and for C2S and C3S from J.R. Flores
(private communication). These three entries are values at 298 K not 0 K.



 

 
Table 3: Permanent electric dipole moments in Debye of the neutral molecules
Species $\mu_{\rm D}$ Species $\mu_{\rm D}$ Species $\mu_{\rm D}$
H2 0 CH 1.46 NH 1.3
OH 1.66 SiH 0.12 PH 0.64
HS 0.76 HCl 1.08 C2 0
CN 1.45 CO 0.112 SiC 1.7
CP 0.86 CS 1.96 CCl < 0.65
N2 0 NO 0.153 SiN $\sim$ 2.3
PN 2.75 NS 1.81 O2 0
SiO 3.1 PO 1.88 SO 1.55
ClO 1.24 SiS 1.73 S2 0
CH2 0.57 NH2 1.83 H2O 1.85
SiH2 0.18 PH2 .... H2S 0.97
C2H 0.8 HCN 2.98 HNC 2.7
HCO $\sim$ 1.0 HCSi .... HCP 0.3
HCS .... HNO 1.67 HNSi 0.16
O2H 2.09 HPO 2.33 HS2 ....
C3 0 CCN 0.6 CCO 1.3
SiC2 2.39 CCP .... C2S 2.8
OCN 0.64 SiNC 2.03 CO2 0
OCS 0.71 N2O 0.16 NO2 0.32
SiO2 $\sim$ 0.5 SO2 1.63 CH3 0
NH3 1.47 SiH3 0 C2H2 0
H2O2 1.57 H2S2 1.2 H2CN 2.54
H2CO 2.33 SiCH2 .... H2CS 1.65
H2SiO .... l-C3H 3.1 SiC2H 1.4
HCCP 0 C4 0 C3N 2.2
C3O 2.39 SiC3 .... C3P ....
C3S 3.7 CH4 0 SiH4 0
C2H3 $\sim$ 1.5 CH2NH 2.02 SiCH3 ....
CH2PH .... c-C3H2 3.4 CH2CN 1.62
CH2CO 1.42 SiC2H2 2.5 CHOOH 1.41
C4H 0.9 HC3N 3.6 SiC3H ....
C5 0 SiC4 6.3 C4P ....
C4S $\sim$ 3.0 C2H4 0 CH3OH 1.7
C3H3 4.0 CH3CN 3.92 H2CCCC 4.5
C5H 4.3 C6 0 C5N $\sim$ 2.7
C2H5 .... C3H4 [CH3CCH] 0.78 CH3CHO 2.69
H3C3N [CH2CHCN] 3.89 C5H2 2.5 C6H 5.0
HC5N 4.33 C7 0 C2H6 0
HCOOCH3 1.77 H3C4N [CH3C3N] 4.91 C6H2 0
C7H 4.5 C8 0 C7N 3.0
CH3OCH3 1.3 C2H5OH 1.44 C5H4 [CH3C4H] 1.21
C7H2 2.5 C8H 5.0 HC7N 4.62
C9 0 C2H6CO 2.8 H3C6N [CH3C5N] 5.75
C8H2 0 C9H 4.7 C9N 3.3
C7H4 [CH3C6H] 1.5 C9H2 2.5 HC9N 4.84
H3C8N [CH3C7N] 5.47        
Notes: c-C3H = 2.4D; H2CCC = 4.1D; HCCCCH = 0D; H2C3H(propargyl) = 0.14D;
C3S from Suernam & Lovas (1994); CH3C3N and CH3C5N from Botschwina et al. (1994);
H2CCCC from Oswald & Botschwina (1995); C3N from Pauzat et al. (1991);
C5N from Botschwina (1996); HCN, HC3N, HC7N and HC9N from Botschwina & Horn (1997).



 

 
Table 4: List of the database reaction reference flags and their correspondance with the bibliographical references. Note: Any digit-only flag found in the database is the same flag as that used for referencing reactions in Anicich & Huntress (1986) and Anicich (1993)
Flags References         Flags References
AA83 Alge et al. 1983         AM90 Adams et al. 1990
AS84 Adams et al. 1984         AS95 Andreazza et al. 1995
AS97 Andreazza and Singh 1997         BA84 Barlow 1984
BC92 Baulch et al. 1992         BH83 Becker and Hong 1983
BO90 Bohme 1990         BS97 Brownsword and Sims 1997
BW87 Bohme et al. 1987         CH82 Copp et al. 1982
CH94 Clary et al. 1994         DA97 Decker and Adams 1997
DD90 Dalgarno et al. 1990         DF86 Dheandanoo et al. 1986
DM77 Mann 1977         FA80 Field et al. 1980
DPFR Donnelly and Pasternack 1979, Filseth et al. 1979, Reisler et al. 1980  
FO91 Forst 1991         FS91 Frost et al. 1991
FV86 Federer et al. 1986         GA89 Giles et al. 1989
GH92 Gerlich and Horning 1992         GI90 Giles 1990
GL87 Gredel et al. 1987         GL89 Gredel et al. 1989
HA89 Herbst, Adams et al. 1989         HA90 Herd et al. 1990
HA93 Haider and Husain 1993a         HD89 Herbst, DeFrees and Koch 1989
HE85 Herbst 1985         HE87 Herbst 1987
HG90 Herbst, Giles and Smith 1990         HG93 Harding et al. 1993
HH93 Haider and Husain 1993b         HL86 Herbst and Leung 1986
HL89 Herbst and Leung 1989         HL90 Herbst and Leung 1990
HL97 Herbst and Lee 1997         HM89 Herbst, Millar et al. 1989
HN79 Husain and Norris 1979         HT00 Herbst et al. 2000
IS89 Smith I.W.M. 1989         KD93 Kimura and Dalgarno 1993
KM89 Karpas and Meot-ner 1989         LG88 Leen and Graff 1988
LH84 Leung et al. 1984         LL98 Larson et al. 1998
MA85 Millar et al. 1985         MA86 Millar, Adams et al. 1986
MB73 MacGregor & Berry 1973         MB87 Millar et al. 1987
MD83 Mitchell and Deveau 1983         MH90 Millar and Herbst 1990
MH91 Millar, Herbst and Charnley 1991         MI84 Mitchell 1984
MI90 Mitchell 1990         MI91 Millar 1991
MM93 Maluendes et al. 1993         MN85 Millar and Nejad 1985
MN89 Marston et al. 1989         MS99 McEwan et al. 1999
NA99 Nahar 1999         NIST Mallard et al. 1998
NM90 Nesbitt et al. 1990         NP97 Nahar and Pradhan 1997
PD89 Petuchowski et al. 1989         PF92 Petrie et al. 1992
PH80 Prasad and Huntress 1980         PH82 Prasad and Huntress 1982
PR90 Pineau des Forêts et al. 1990         RA92 Rawlings 1992
RJ91 Roberge et al. 1991         RW80 Raksit and Warneck 1980
RW88 Rawlings et al. 1988         SA84 Smith and Adams 1984
SA88 Smith, Adams et al. 1988         SA92 Sen et al. 1992
SM88 Stief et al. 1988         SM89 Smith et al. 1989
SM93 Smith M.A. 1993         SQ93 Sims et al. 1993
SQ94 Sims et al. 1994         SS92 Smith et al. 1992
SS93 Smith and Spanel 1993         SS94 Smith et al. 1994
SS99 Stancil et al. 1999         SY92 Suzuki et al. 1992
TA84 Thorne et al. 1984         TE96 Talbi et al. 1996
TH86 Tsang and Hampson 1986         VD87 van Dishoeck 1987
VA99 Vikor et al. 1999. The values of the total rates are from MI90 and AA83 (at 300 K).  
VD88 van Dishoeck 1988         VP83 Viggiano and Paulson 1983
WB88 Wlodek et al. 1988         WM94 Wilson et al. 1994
ZD89 Zygelman et al. 1989            


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