2015/12/07 by K.W. Sulston, Kenneth W. Sulston, Sulston, Kenneth W. +2
Chemistry · Engineering · Physics and Astronomy · #Advanced Chemical Sensor Technologies #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Various Chemistry Research Topics #cond-mat.mes-hall
paper · pdf · doi:10.48550/arxiv.1512.02082
9 pages, 4 figures
arxiv created 2015/12/07 · openalex publication_date 2015/12/07 · arxiv updated 2015/12/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The Huckel molecular-orbital method (with overlap S) is used to derive the S-modified version of the renormalization equations, which are then employed to introduce overlap into the para-, meta- and ortho-benzene dimers' parameters. Invoking the Lippmann-Schwinger scattering theory enables the spectral energy transmission function T(E) to be found for each of the benzene types. The effect of overlap on the behaviour of the various T(E) curves is, indeed, marked, even for low values of S, where all the curves' symmetries become permanently broken. As S increases, the graphs become more distorted and suffer displacements to lower energies. These results are so significant that they justify the inclusion of overlap in all T(E) studies of benzene.