Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


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


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Yu, H.G.; Muckerman, J.T.; Francisco, J.S.
Title:   Quantum force molecular dynamics study of the reaction of O atoms with HOCO
Journal:   J. Chem. Phys.
Volume:   127
Year:   2007
Reference type:   Journal article
Squib:   2007YU/MUC94302

Reaction:   HOCO + CO2 + ·OH
Reaction order:   2
Temperature:   298 K
Rate expression:   1.44x10-11 [±1.4x10-12 cm3/molecule s]
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using direct ab initio dynamics. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format. The authors give the units of cm3 mol-1 s-1 for the numerical values of the rate constant. Apparently, they meant to use cm3 molecule-1 s-1 as the units.

View full bibliographic record.