The radical character of the acenes: A density matrix renormalization group study

Details The radical character of the acenes: A density matrix renormalization group study The radical character of the acenes: A density matrix renormalization group study

2007-07-20

arxiv.org/abs/0707.3120v1

J. Chem. Phys. 127 (2007), 134309

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, 8 figures, supplementary material, to be published in J. Chem. Phys. 127, 2007

Scientific paper

10.1063/1.2768362

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.

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