Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



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

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M.
Title:   The Reactions CHnD4-n + OH -> P and CH4 + OD -> CH3 + HOD as a Test of Current Direct Dynamics Computational Methods to Determine Variational Transition-State Rate Constants. I.
Journal:   J. Chem. Phys.
Volume:   114
Page(s):   2154 - 2165
Year:   2001
Reference type:   Journal article
Squib:   2001MAS/GON2154-2165

Reaction:   CH2D2 + ·OH → Products
Reaction order:   2
Temperature:   200 - 1500 K
Rate expression:   1.93x10-13 [cm3/molecule s] (T/298 K)2.36 e-11807 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Rate constants calculated at several temperatures using the VTST-ISPE mapped interpolation scheme at the CCSD(T)-SAC//MP2cc-pVTZ level of theory. Parameters are from a fit by the abstractor to these data.
Rate constants were also calculated at other levels of theory and at this level of theory but with a single-point energy approach.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.22E-17
300 1.73E-15
400 1.11E-14
500 3.83E-14
600 9.46E-14
700 1.91E-13
800 3.37E-13
900 5.42E-13
1000 8.14E-13
1100 1.16E-12
1200 1.59E-12
1300 2.10E-12
1400 2.70E-12
1500 3.40E-12