화학공학소재연구정보센터
Chemical Physics Letters, Vol.713, 125-131, 2018
QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene
We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p(0),p(1)), (q(0),q(1)), (r(0),r(1))} from the quantum theory of atoms in molecules (QTAIM) and B-sigma H= {( P-sigma H0 , P-sigma H1), ( q(sigma H0),q(sigma H1)), (r(0),r(1))} and B-sigma = {(P-sigma 0,P-sigma l), (q(sigma 0),q(sigma 1)), (r(0),r(1))} from the stress tensor within the QTAIM partitioning. We find that both the QTAIM bond-path framework sets B = {(p(0),p(1)), (q(0),q(1)), (r(0),r(1))} and the stress tensor B-sigma = {(P-sigma 0,P-sigma l), (q(sigma 0),q(sigma 1)), (r(0),r(1))} provide a quantitative 3D rendering of the bonding that is consistent with understanding of the bonding provided by using Lewis structures.