Hydrogen chemisorption on jellium: A simple interpretation

Existing first principles calculations for H chemisorbed on jellium are interpreted by a simple model which reproduces the main one-body features of the results. The relationship with a picture of the H 1s orbital coupling to substrate wavefunctions is thus brought out.     

Valence electronic structure of alkalis adsorbed on free-electron like and transition metals

Application of a simple wave function-matching technique is made to the problem of alkali adsorption on free-electron like substrates, giving in particular an estimate of the width of the resonance at a given adatom-substrate separation, which is then compared to existing first-principles calculations. The model is then applied to the alkali/transition-metal problem, thus assuming the non-importance of the transition-metal d-bands relative to their sp-bands. The results indicate a fair amount of hybridization between the ns and np valence levels of the alkali adatom.     

KMgF3:Ni2+晶体的占位、局部结构、吸收光谱和顺磁g因子的统一解释

利用完全对角化方法和强场耦合方案,采用半自洽场(semi-SCF)自由Ni2+的d轨道模型和Ni2+-6X-(x=F,Cl,Br,I)络合物的μ-κ-α模型研究,建立了含有过渡族金属离子的晶体的局域结构与吸收光谱和顺磁g因子之间的定量关系,对KMgF3:Ni2+晶体的占位、局域结构、吸收光谱和顺磁g因子作出了统一解释,预测了KMgF3:Ni2+晶体的光谱精细结构.所得理论计算结果与实验值符合得很好.     

Ionization of metastable He(1s2s) atoms by alkalated surfaces

We calculate the ionization probability for singlet and triplet metastable He(1s2s) atoms scattered from potassium covered surfaces, on the basis of the resonant tunnelling process. We do not assume the trajectory approximation, but we do assume classical motion on the potential energy curves, with crossing between neutral and ionic curves at a given point calculated from electronic tunnelling probabilities. Energy spectra of the He⁺ ions are also calculated. The results are found to be somewhat sensitive to tunnelling probability as a function of distance from the surface. Results are compared with experimental ionization probabilities measured by Roussel. The agreement is found to be fair if the tunneling rate is parameterized according to the theory of Janev et al. A simple interpretation is given.