Theoretical investigation of the interaction between the hydrogen atom and Pd clusters
✍ Scribed by Gianfranco Pacchioni; Jaroslav Koutecký
- Publisher
- Elsevier Science
- Year
- 1985
- Weight
- 56 KB
- Volume
- 154
- Category
- Article
- ISSN
- 0167-2584
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The H interaction with the Pd dimer and trimer were studied using multiconfigurational 2 ## Ž . self-consistent field MC-SCF calculations with the relativistic effective core potential Ž . RECP ; the correlation energy correction was included in the extended multireference Ž . configuration inter
Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, (1) Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is