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arXiv · 0707.3120

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

Johannes Hachmann·Jonathan J. Dorando·Michael Aviles·Garnet Kin-Lic Chan
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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.

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Johannes Hachmann, Jonathan J. Dorando, Michael Aviles, Garnet Kin-Lic Chan. 2007-07-20. The radical character of the acenes: A density matrix renormalization group study. https://doi.org/10.1063/1.2768362

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