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The platinum-ethylene binding energy in Pt(PL3)2(C2H4)·
Citation
Yates, BF, The platinum-ethylene binding energy in Pt(PL3)2(C2H4) , Journal of Molecular Structure (Theochem), 506 pp. 223-232. ISSN 0166-1280 (2000) [Refereed Article]
DOI: doi:10.1016/S0166-1280(00)00414-0
Abstract
The platinum-ethylene binding energy in Pt(PH3)2(C2H4) has been calculated with a series of basis sets of increasing size in order to try and resolve a discrepancy with experiment. The Hay and Wadt valence basis set for platinum was systematically expanded through a triple-ΞΆ extension and the addition of diffuse (s, p and d) and polarisation (f and g) functions. Energies were calculated at B3LYP, MP2 and CCSD(T) levels of theory, and in a G2(MP2)-like manner. The final platinum basis set, 'LANL2TZ + (3f2g)', was combined with the G3MP2 large basis set on the ligands to yield a final G3(MP2)//B3LYP-like energy. These basis-set enhancements provided little change in the theoretical binding energy. It was found that the structure of the phosphine ligand had a significant effect on the calculated binding energy and a proper treatment of the full Pt(PPh3)2(C2H4) structure resulted in an even greater discrepancy with experiment. (C) 2000 Elsevier Science B.V.
Item Details
| Item Type: | Refereed Article |
|---|---|
| Research Division: | Chemical Sciences |
| Research Group: | Theoretical and Computational Chemistry |
| Research Field: | Quantum Chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding Knowledge |
| Objective Field: | Expanding Knowledge in the Chemical Sciences |
| Author: | Yates, BF (Professor Brian Yates) |
| ID Code: | 19759 |
| Year Published: | 2000 |
| Web of Science® Times Cited: | 21 |
| Deposited By: | Chemistry |
| Deposited On: | 2000-08-01 |
| Last Modified: | 2011-08-04 |
| Downloads: | 0 |
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