QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene

Abstract

We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p0,p1), (q0,q1), (r0,r1)} from the quantum theory of atoms in molecules (QTAIM) and BσH = {(pσH0,pσH1), (qσH0,qσH1), (r0,r1)} and Bσ = {(pσ0,pσ1), (qσ0,qσ1), (r0,r1)} from the stress tensor within the QTAIM partitioning. We find that both the QTAIM bond-path framework sets B = {(p0,p1), (q0,q1), (r0,r1)} and the stress tensor Bσ = {(pσ0,pσ1), (qσ0,qσ1), (r0,r1)} provide a quantitative 3-D rendering of the bonding that is consistent with understanding of the bonding provided by using Lewis structures. © 2018 Elsevier B.V