论文标题
金属表面附近的多电极分子的电子结构
Electronic Structure for Multielectronic Molecules Near a Metal Surface
论文作者
论文摘要
我们分析了代表坐在金属表面上的多电分子的模型问题。我们表明，与数值重新归一化的组理论（NRG）相比，使用降低的配置相互作用的汉密尔顿相互作用，即使在弱金属 - 分子偶联强度但强烈的分子内电子电抑制也可以提取非常准确的基态波形。此外，我们还提取了似乎有意义的激发能。我们的发现应该为未来的{\ em ab ab if}对金属表面上的电荷传输过程和键合/破坏过程的研究奠定基础。
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared with the numerical renormalization group theory (NRG) -- even in the limit of weak metal-molecule coupling strength but strong intramolecular electron-electron repulsion. Moreover, we extract what appear to be meaningful excitation energies as well. Our findings should lay the groundwork for future {\em ab initio} studies of charge transfer processes and bond making/breaking processes on metal surfaces.
