Institut für Physikalische Chemie, RWTH Aachen University, Aachen, Germany.
J Comput Chem. 2011 Sep;32(12):2619-26. doi: 10.1002/jcc.21841. Epub 2011 Jun 2.
A new partitioning scheme for the electron density of a many-electron wavefunction into single electron densities is proposed. These densities are based on the most probable arrangement of the electrons in an atom or molecule. Therefore, they contain information about the electron-electron interaction and, most notably, the Fermi hole due to the antisymmetry of the many-electron wavefunction. The single electron densities overlap and can be combined to electron pair distributions close to the qualitative electron pairs that represent, for instance, the basis of the valence shell electron pair repulsion model. Single electron analyses are presented for the water, ethane, and ethene molecules. The effect of electron correlation on the single electron and pair densities is investigated for the water molecule.
提出了一种将多电子波函数的电子密度划分成单电子密度的新分区方案。这些密度基于电子在原子或分子中的最可能排列。因此，它们包含有关电子-电子相互作用的信息，尤其是由于多电子波函数的反对称性而导致的费米空穴。单电子密度重叠，可以组合成接近代表价壳电子对排斥模型基础的定性电子对的电子对分布。本文介绍了水分子、乙烷分子和乙烯分子的单电子分析。本文还研究了电子相关对水分子中单电子和对密度的影响。
