Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2)+ H2 reaction
β 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
- DOI
- 10.1039/b411385c
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π SIMILAR VOLUMES
## Dedicated to Prof. Edgar Heilbronner on the occasion of his 80th birthday Motto: Hier kocht der Chef, kommen Sie dennoch! Highly correlated ab initio calculations for the potential-energy surfaces of the systems NaΓN 2 , NaΓHCN, and NaΓC 2 H 2 have been performed, where the Na atom is in the 3s
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