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Accessibility information
Author(s):   Zhou, Z.-Y.; Guo, L.; Gao, H.-W.
Title:   Theoretical Studies on the Mechanism and Kinetics of the Reaction of F Atom with NCO Radical
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   52 - 60
Year:   2003
Reference type:   Journal article
Squib:   2003ZHO/GUO52-60

Reaction:   ·F + NCOCO + NF
Reaction order:   2
Temperature:   298 - 2000 K
Rate expression:   8.08x10-10 [cm3/molecule s] (T/298 K)1.91 e-27900 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Density functional theory (DFT) quantum calculations of reaction pathways and barriers for the reaction. Used B3LYP/6-311+G(d) and lower levels of theory. Rate expression from TST. Rate expression given here is NIST fit to curve given in Table 3 of paper.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 1.04E-14
300 1.14E-14
400 3.22E-13
500 2.64E-12
600 1.15E-11
700 3.42E-11
800 8.04E-11
900 1.60E-10
1000 2.85E-10
1100 4.64E-10
1200 7.06E-10
1300 1.02E-9
1400 1.41E-9
1500 1.89E-9
1600 2.46E-9
1700 3.12E-9
1800 3.89E-9
1900 4.76E-9
2000 5.73E-9