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Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2)+ H2 reaction

✍ Scribed by Capecchi, Gabriella; Werner, Hans-Joachim


Book ID
118271756
Publisher
Royal Society of Chemistry
Year
2004
Tongue
English
Weight
739 KB
Volume
6
Category
Article
ISSN
1463-9076

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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