|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. April 2003, Volume 2, Number 4, 209-223 |
Edge Structure Index for Evaluating the Ground State
Properties of One-Dimensional Macro- to
Suprabenzenoid Hydrocarbons as Examined by DMRG
VB Calculations
Haibo Ma, Yi Gao, Xin Li, Jing Ma, Chungen Liu, and Yuansheng Jiang
Internet Electron. J. Mol. Des. 2003, 2, 209-223
|
Abstract:
A new topological index, the edge structure index (ESI),
was proposed in this paper for evaluating the ground-state
properties of one-dimensional macro- to suprabenzenoid
hydrocarbons. The ESI was shown to be effective in
providing good correlations with the ground state
properties, such as the ground state energy (Eπ) and
resonance energy per π electron (REPE) obtained by
density matrix renormalization group (DMRG) using
valence bond (VB) calculation within the JTH parametric
scheme. It was also demonstrated that for one-dimensional
macro- to suprabenzenoid hydrocarbons the
edge structure index gives better correlations than the
connectivity index χ.
|