A CASSCF and CCI study of the potential surfaces of Ni(C2H2) and Pd(C2H2)
✍ Scribed by Per-Olof Widmark; Graham J. Sexton; Björn O. Roos
- Book ID
- 119116568
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 544 KB
- Volume
- 135
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit
The thermally induced decomposition of ethylene, C2H4, to acetylene, C2H2, on the Ni(111) surface has been treated theoretically: potential-energy curves were computed within a modified extended-Hi~ckel framework and reaction rates estimated via a master equation approach. As a preliminary step, ads