화학공학소재연구정보센터
Chemical Physics Letters, Vol.710, 31-38, 2018
The 3-D bonding morphology of the infra-red active normal modes of benzene
We present for the first time a visualization of the 3-D morphology of all the C-C and C-H bonds for the relaxed structures as well as four infra- red (IR) active normal modes of benzene using the complete bond-path framework set B = {p, q, r} a vector-based interpretation of the chemical bond within the QTAIM framework. The bond-path framework set B = {p, q, r} comprises three strands in the ground state, with the r-path corresponding to the familiar QTAIM bond-path. The new p- and q-paths are formulated from the least and most preferred directions of electron density accumulation respectively.