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Accessibility information
Author(s):   Li, Q.S.;Zhang, X.
Title:   Direct dynamics study on the hydrogen abstraction reactions N2H4 + R → N2H3 + RH (R=NH2,CH3)
Journal:   J. Chem. Phys.
Volume:   125
Year:   2006
Reference type:   Journal article
Squib:   2006LI/ZHA64304

Reaction:   N2H4 + ·CH3CH4 + NH2NH
Reaction order:   2
Temperature:   220 - 3000 K
Rate expression:   1.04x10-14 [cm3/molecule s] (T/298 K)4.00 e-16937 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Four possible reaction channels found. Structures and frequencies at stationary points along the minimum energy paths obtained at the UMP2(full)/6-31+G(d,p) level of theory. Rate constants calculated using canonical variational transition-state theory with a small-tunneling correction. The total rate constant for all channels is presented.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
220 2.94E-19
300 1.20E-17
400 2.07E-16
500 1.40E-15
600 5.73E-15
700 1.72E-14
800 4.23E-14
900 9.00E-14
1000 1.72E-13
1100 3.03E-13
1200 5.01E-13
1300 7.86E-13
1400 1.18E-12
1500 1.72E-12
1600 2.42E-12
1700 3.32E-12
1800 4.46E-12
1900 5.88E-12
2000 7.62E-12
2100 9.72E-12
2200 1.22E-11
2300 1.52E-11
2400 1.87E-11
2500 2.28E-11
2600 2.75E-11
2700 3.30E-11
2800 3.92E-11
2900 4.62E-11
3000 5.42E-11