Pseudopotential SCF study of the palladium atom-ethylene system
- 18 September 1980
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 41 (1) , 205-217
- https://doi.org/10.1080/00268978000102691
Abstract
A SCF molecular orbital study using the non-empirical pseudopotential model is reported for the palladium-ethylene interaction. This organometallic system is found to be weakly bound, while the molecular orbital energy levels of the olefin and Pd atom are only slightly perturbed. The ethylene's C-C distance is relaxed and its planar structure is almost undistorted. A comparison with experimental results for the Pd-C2H4 system, as well as with other theoretical studies on similar systems, is presented.Keywords
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