Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 32, Issue 12, Pages 2619-2626Publisher
WILEY
DOI: 10.1002/jcc.21841
Keywords
electron density; quantum Monte Carlo; VSEPR; chemical bond
Categories
Ask authors/readers for more resources
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. (C) 2011 Wiley Periodicals, Inc. J Contput Chem 32: 2619-2626,2011
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available