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Accessibility information
Author(s):   Xu, Z.F.; Lin, M.C.
Title:   Kinetics and Mechanism for the CH2O + NO2 Reaction: A Computational Study
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   184 - 190
Year:   2003
Reference type:   Journal article
Squib:   2003XU/LIN184-190

Reaction:   HCO + HNO2CH2O + NO2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   3.05x10-15 [cm3/molecule s] (T/298 K)4.18 e-8788 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Reactants, products, and transition states of the CH2O+NO2 reaction on the ground electronic potential energy surface have been searched at both B3LYP/6?311+G(d,p) and MPW1PW91/6?311+G(3df,2p) levels of theory. The forward and reverse barriers are further improved by a modified Gaussian-2method. The theoretical rate constants for the two most favorable reaction channels 1 and 2 producing CHO+cis-HONO and CHO+HNO2, respectively, have been calculated over the temperature range from 200 to 3000 K using the conventional and variational transition-state theory with quantum-mechanical tunneling corrections.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.91E-18
300 9.24E-17
400 7.42E-16
500 3.20E-15
600 9.75E-15
700 2.39E-14
800 5.04E-14
900 9.55E-14
1000 1.67E-13
1100 2.74E-13
1200 4.26E-13
1300 6.38E-13
1400 9.21E-13
1500 1.29E-12
1600 1.77E-12
1700 2.37E-12
1800 3.11E-12
1900 4.03E-12
2000 5.13E-12
2100 6.45E-12
2200 8.02E-12
2300 9.86E-12
2400 1.20E-11
2500 1.45E-11
2600 1.74E-11
2700 2.06E-11
2800 2.44E-11
2900 2.86E-11
3000 3.33E-11