1. DFT study for the reactions of H atoms with CH3OH and C2H5OH.
- Author
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Carvalho, Edson F. V., Barauna, Alessandra N., Machado, Francisco B. C., and Roberto‐Neto, Orlando
- Subjects
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DENSITY functionals , *HYDROGEN , *METHANOL , *ALCOHOL , *QUANTUM chemistry - Abstract
Density functional theory (DFT) geometries, vibrational frequencies, barrier heights, and reaction energies are computed for the first reactive channels of reactions involving the hydrogen atoms with CH3OH and C2H5OH. For both reactions, the density functional BB1K specially fitted to study hydrogen abstraction reactions was able to give barrier heights and reaction enthalpies at 0 K with accuracy close to 1.0 kcal/mol. The B3LYP systematically underestimate the classical barrier heights and predict reasonable values for the geometries and frequencies of CH3OH and C2H5OH. The results show that the studied DFTs have strengths and weaknesses which are somewhat complementary. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [ABSTRACT FROM AUTHOR]
- Published
- 2008
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