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Transition state structure, energetics, and rate constants for the CH4 +F(2P)→CH3 +HF reaction
- Source :
-
Chemical Physics . Aug2005, Vol. 315 Issue 1/2, p27-34. 8p. - Publication Year :
- 2005
-
Abstract
- Abstract: The CH4 +F(2P)→CH3 +HF abstraction reaction was investigated using the BH&HLYP, MP2, and CCSD(T) approaches, and two series of correlation consistent basis sets. At the CCSD(T)/cc-pVTZ level, the classical barrier height (ΔV #), and the vibrationally adiabatic ground-state barrier height () are equal to 1.8 and 0.5kcal/mol, respectively. CCSD(T)/cc-pVQZ calculations give a value for the enthalpy of reaction at 0K () of −31.5kcal/mol (Expt. −32.1kcal/mol). Rate constants calculated with the zero-order interpolated variational transition state (IVTST-0) method are in agreement with experiment. The activation energy computed as local two-points slopes of Arrhenius plots in the temperature range of 200–400K, equal to 0.59kcal/mol, is also in good agreement with experiment (0.53kcal/mol). [Copyright &y& Elsevier]
- Subjects :
- *QUANTUM theory
*BASIS sets (Quantum mechanics)
*MOLECULAR orbitals
*THERMODYNAMICS
Subjects
Details
- Language :
- English
- ISSN :
- 03010104
- Volume :
- 315
- Issue :
- 1/2
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 18172796
- Full Text :
- https://doi.org/10.1016/j.chemphys.2005.01.032