Analysis of the Charge Distributions in CH3Li Oligomers

The Voronoi deformation density approach, is based on the partitioning of space into the Voronoi cells of each atom A, that is, the region of space that is closer to that atom than to any other atom (cf. Wigner-Seitz cells in crystals see Chapter 1 of Ref. 202). The VDD charge of an atom A is then calculated as the difference between the (numerical) integral of the electron density p of the real molecule and the superposition of atomic densities SpB of the promolecule in its Voronoi cell (Eq. [42])  

6BP86/TZ2P (nonlocal DFT with the Becke-88-Perdew-86 functional). cMP4SDQ/6-31+G (fourth-order Moller-Plesset perturbation theory with single, double, and quadruple excitations). 

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