The radical character of the acenes: A density matrix renormalization group study
arXiv:0707.3120 · doi:10.1063/1.2768362
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.
10 pages, 8 figures, supplementary material, to be published in J. Chem. Phys. 127, 2007