The radical character of the acenes: A density matrix renormalization group study
Strongly Correlated Electrons
2009-11-13 v1 Materials Science
Abstract
We present a detailed investigation of the acene series using high-level wavefunction theory. Our ab-initio Density Matrix Renormalization Group algorithm has enabled us to carry out Complete Active Space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground-state is a singlet for all chain-lengths, examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons, and various correlation functions, suggests that the longer acene ground-states are polyradical in nature.
Keywords
Cite
@article{arxiv.0707.3120,
title = {The radical character of the acenes: A density matrix renormalization group study},
author = {Johannes Hachmann and Jonathan J. Dorando and Michael Aviles and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:0707.3120},
year = {2009}
}
Comments
10 pages, 8 figures, supplementary material, to be published in J. Chem. Phys. 127, 2007