화학공학소재연구정보센터
Chemical Physics Letters, Vol.677, 156-161, 2017
The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space
A QTAIM and Stress tensor eigenvector projection U-sigma space formalism has been used to provide a detailed description of the participation of each of the bonds of the four infrared active normal modes of benzene. Analysis of the maximum U-sigma space trajectory projections revealed a mixture of C-C and C-H bonding characteristics. The four infrared active U-sigma space trajectories were found to be unique. The normal mode with the highest infrared intensity was the only mode with non-zero maximum U-sigma space trajectory projections in the most preferred and least preferred directions for the C-C and C-H bond critical points respectively. (C) 2017 Elsevier B.V. All rights reserved.