Determination of the state of hybridization of unsaturated hydrocarbons chemisorbed on nickel
Determination of the state of hybridization of unsaturated hydrocarbons chemisorbed on nickel
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镍化学吸附不饱和烃杂化状态的测定
DOI：
10.1103/physrevb.13.1523
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发表时间：
1976
影响因子：
3.7
通讯作者：
D. Eastman
中科院分区：
文献类型：
--
作者：
J. Demuth;D. Eastman
将吸附在Ni(111)上的乙炔、乙烯、丙烯和苯的紫外光发射价轨道谱与气相谱和Hartree-Fock基态轨道能进行了比较，并用自洽场原子轨道线性组合方法计算了一系列可能的碳原子杂化。我们得出的结论是，这些未饱和碳氢化合物的化学吸附成键主要包括数学上的成键，而不是与它们的气相相对应的任何明显的再杂化。
The uv photoemission valence orbital spectra of adsorbed acetylene, ethylene, propylene, and benzene on Ni(lll) are compared with gas-phase spectra as well as Hartree-Fock ground-state orbital energies calculated using a self-consistent-field linear-combination-of-atomic-orbitals method for a range of possible hybridizations of the carbon atoms. We conclude that the chemisorption bonding of these unsturated hydrocarbons involves predominantly $\ensuremath{\pi}\ensuremath{-}d$ bonding without any significant rehybridization relative to their gas-phase counterparts.