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Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S)+CH4 →NH(X3Σ−)+CH3
- Source :
-
Chemical Physics Letters . Dec2006, Vol. 432 Issue 4-6, p403-408. 6p. - Publication Year :
- 2006
-
Abstract
- Abstract: Geometries, frequencies, energies, and rate constants of the reaction N(4S)+CH4 →NH+CH3 were computed using coupled-cluster theory, correlation-consistent basis sets, and extrapolations schemes to assess the complete basis set limit energies. Our best calculation gives a classical barrier height and reaction energy of 32.9 and 29.3kcal/mol, respectively, and 24.6kcal/mol for the reaction enthalpy (. Thermal (200–2000K) rate constants were calculated with the canonical variational transition state theory, and indicate a very slow reaction when compared with the ones with N(2D) and N(2P). Using the CVT/μOMT method, the value of H/D KIE is 6.3 (300K). [Copyright &y& Elsevier]
- Subjects :
- *ATOMIC orbitals
*MOLECULAR orbitals
*NUMERICAL analysis
*APPROXIMATION theory
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 432
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 23281825
- Full Text :
- https://doi.org/10.1016/j.cplett.2006.10.108