Evidence for the distortion of C2H4 and C2H2 chemisorbed on W(100)
β Scribed by T.V. Vorburger; B.J. Waclawski; E.W. Plummer
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 669 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The adsorption of Cal14 on W(100) has been studied by uitravrolet photoelectron spectroscopy with hv = 21.22 ev. Thc spectrum measured sfter an mitial saturation esposure at 80 K exhΓbits structure which correlates weIl with energy leveIs recently c&xrlated by Demuth and Eastman (DE) for sp3 rehybridized CzH4. Dehydrogenation of the adsorbate, eitber by subsequent heating to 295 K or direct adsorption at 295 K, yields a spectrum which correlates with DE's caicutation for sp2 rehybridized CeHs. These resUbs suggest tbat CzH4 and CzHz may be distorted from their planar and Iincar structures respe:tiveIy and that the C-C bonds on these molecules are stretched by adsorption on ~V(lOO).
Quahtative arguments suggest that the bonding site for both molecules is direc_tly over a W atom and that the Dewar-Chatt model for x-d bonding IR organometailic compounds is appΓicable.
π SIMILAR VOLUMES
New high-level quantum chemical calculations have been undertaken to understand the rates and mechanisms of the reactive and associative channels for the reactants C2H2(+) + H2. The reactive channel, which produces C2H3(+) + H, has been shown to be slightly endothermic, confirming earlier calculatio
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.