Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

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

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Xu, Z.F.;Lin, M.C.
Title:   Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   584 - 590
Year:   2007
Reference type:   Journal article
Squib:   2007XU/LIN584-590

Reaction:   NH3 + ClOHOCl + NH2
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.87x10-24 [cm3/molecule s] (T/298 K)3.85 e-36118 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   Ab initio study, using microcanonical VTST and RRKM theory with Eckart tunneling and multiple reflection corrections. G2M//B3LYP/6-311+G(3df,2p) energies. NH3 + ClO -> NH2 + HOCl DrH = 10.6kcal/mol Ea = 14.5kcal/mol derived from energy coordinate diagrams no uncertainty reported

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.49E-34
300 9.87E-31
400 1.12E-28
500 2.31E-27
600 1.98E-26
700 1.01E-25
800 3.67E-25
900 1.06E-24
1000 2.57E-24
1100 5.50E-24
1200 1.07E-23
1300 1.92E-23
1400 3.24E-23
1500 5.20E-23
1600 8.00E-23
1700 1.18E-22
1800 1.70E-22
1900 2.38E-22
2000 3.25E-22