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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 |