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Title: The Reactions CHnD4-n + OH -> P and CH4 + HOD -> CH3 + HOD as a Test of Current Direct Dynamics Multicoefficient Methods to Determine Variational Transition State Rate constants. II
Journal: J. Chem. Phys.
Volume: 115
Page(s): 4515 - 4526
Year: 2001
Reference type: Journal article
Squib: 2001MAS/GON4515-4526
Reaction:
CH2D2 + ·OH → Products
Reaction order:
2
Temperature:
200 - 1500
K
Rate expression:
3.11x10-13 [cm3/molecule s] (T/298 K)2.36 e-12222 [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 multicoefficient correlation method (MMCM) at the CCSD(T) level of theory.
Parameters are from a fit by the abstractor to these data.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 7.79E-17 |
| 300 | 2.35E-15 |
| 400 | 1.58E-14 |
| 500 | 5.57E-14 |
| 600 | 1.40E-13 |
| 700 | 2.86E-13 |
| 800 | 5.09E-13 |
| 900 | 8.24E-13 |
| 1000 | 1.24E-12 |
| 1100 | 1.78E-12 |
| 1200 | 2.44E-12 |
| 1300 | 3.24E-12 |
| 1400 | 4.19E-12 |
| 1500 | 5.29E-12 |