Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article

Citation

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Zhu, R. S.; Lin, M. C.
Title:   Ab initio chemical kinetics for ClO reactions with HOx, ClOx and NOx (x=1, 2): A review
Journal:   Comput. Theor. Chem.
Volume:   965
Page(s):   328 - 339
Year:   2011
Reference type:   Journal article
Squib:   2011ZHU/LIN328-339

Reaction:   ClNO2NO2 + ·Cl
Reaction order:   2
Temperature:   400 - 1500 K
Rate expression:   3.76x1021 [cm3/molecule s] (T/298 K)-6.80 e-153061 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is low pressure limit
Comments:   Potential energy surfaces for a series of reactions were studied using quantum chemistry. Rate constants were calculated using transition state theory and, for pressure-dependent rate constants, master equation methods. Rate constant expression is stated to be for the low-pressure limit (second order) but the values are appropriate for a first-order reaction in s-1.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
400 5.23E0
500 1.14E4
600 1.53E6
700 4.28E7
800 4.62E8
900 2.68E9
1000 1.01E10
1100 2.82E10
1200 6.29E10
1300 1.19E11
1400 1.97E11
1500 2.97E11