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Author(s):   Li, Q.S.; Xu, D.X.; Zhang, S.W.
Title:   Predicting energies and geometries for reactions involved in atmosphere chemistry: a comparison study between hybrid DFT methods
Journal:   Chem. Phys. Lett.
Volume:   384
Page(s):   20 - 24
Year:   2004
Reference type:   Journal article
Squib:   2004LI/XU20-24

Reaction:   ·CCl3 + HClCHCl3 + Cl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Quantum barrier heights only for reactions. Used DFT methods with 6-31+G(d,p) basis sets to calculate barrier heights and heats of reactions for some reactions important in atmospheric chemistry. Found MPW1K functional did better than BHandHLYP and B3LYP methods.

MPW1K forward, reverse barriers, and heats of reaction (kcal/mol)
C2H + H2 -> C2H2 + H1.032.4-30.7
C2H + CH4 -> C2H2 + CH30.828.6-29.6
C2H + H2O -> C2H2 + OH3.322.0-19.7
C2 + H2 -> C2H + H21.421.1-16.7
SiCl4 + H -> SiCl3 + HCl17.618.12.8
HCN + OH -> CN + H2O19.53.816.8
HCN + Cl -> CN + HCl36.23.530.2
CH3CN + OH -> CH2CN + H2O6.625.3-18.7
CH3CN + Cl -> CH2CN + HCl8.19.7-5.3
CH3CN + Br -> CH2CN + HBr12.73.94.7
CHCl3 + Cl -> CCl3 + HCl4.69.3-8.0
CHCl2F + Cl -> CCl2F + HCl6.26.4-3.6
CHClF2 + Cl -> CClF2 + HCl9.05.00.6
CHF3 + Cl -> CF3 + HCl13.24.55.2
CH2Cl2 + Cl -> CHCl2 + HCl4.45.6-5.0
CH2ClF + Cl -> CHClF + HCl5.43.6-2.0
CH2F2 + Cl -> CHF2 + HCl6.52.40.3
CH3Cl + Cl -> CH2Cl + HCl5.22.4-1.6
CH3F + Cl -> CH2F + HCl5.21.0-0.2

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