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
Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
β Scribed by Yuli Liu; Paul W. Ayers
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 568 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0259-9791
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