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. Author manuscript; available in PMC: 2015 Dec 16.
Published in final edited form as: J Chem Phys. 2014 Sep 14;141(10):104305. doi: 10.1063/1.4894501

TABLE V.

Local topological properties (in au.) of the electronic charge density distribution calculated at the position of the bond critical points for the different (AIMAll) species.a

Species Bond ρ(r) ∇2ρ(r) ∣V(r)∣/G(r) H(r)
AlCN Al-C 0.069 0.242 1.214 −0.016
C-N 0.487 −0.457 2.142 −0.919
AlCCCN Al-C1 0.072 0.266 1.205 −0.017
C1-C2 0.413 −1.357 3.018 −0.672
C2-C3 0.313 −1.043 4.488 −0.366
C3-N 0.482 −0.333 2.102 −0.898
AlCCH Al-C1 0.075 0.289 1.204 −0.019
C1-C2 0.410 −1.350 3.058 −0.657
C2-H 0.299 −1.253 10.458 −0.350
a

The electronic charge density [ρ(r)], the Laplacian [∇2ρ(r)], the relationship between the potential energy density V(r) and the lagrangian form of kinetic energy density G(r)) and the total energy density, [H(r)].