Ab initio chemical kinetics for the reactions of HNCN with O(3P) and O2
β Scribed by Shucheng Xu; M.C. Lin
- Book ID
- 108255262
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 442 KB
- Volume
- 32
- Category
- Article
- ISSN
- 1540-7489
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π SIMILAR VOLUMES
The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hypenpherical coordinate framework. An example is given of the reaction 0( 'P ) + H2 +OH + H, for which kinetic paths (vall
## Abstract Radical reactions: The groundβstate potential energy surface of the C~2~H~5~O system is investigated by ab initio methods using optimized geometries. The rate constants for the unimolecular isomerization and decomposition reactions of the three isomeric radicals (see picture) are calcul