The radical character of the acenes: a density matrix renormalization group study.
By Johannes Hachmann, Jonathan J. Dorando, Michael W Avilés, Garnet Kin-Lic Chan. Journal of Chemical Physics, 2007
386 citations recorded by the source corpus.
We present a detailed investigation of the acene series using high-level wave function 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.
Subfields: Atomic and Molecular Physics, and Optics, Organic Chemistry
View Paper: https://www.semanticscholar.org/paper/9f14270366af36c48ae94a270bc3555a0a075ab6
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In Atomic and Molecular Physics, and Optics
In Organic Chemistry
Citations in the corpus
- The density matrix renormalization group in quantum chemistry. (2011, background): “These calculations include studies of the radical character in the acene series (41), magnetism in oligo-phenylcarbenes (26), dark states in light-harvesting pigments (25), polarizabilities of oligo-poly-di-acetylenes (16), and excitations in oligo-phenylvinylenes (42).”
- The density matrix renormalization group for ab initio quantum chemistry (2014, methodology): “– the avoided crossings in LiF [64, 71], CsH [79, 113], and C2 [121] – the static correlation due to π-conjugation in acenes [84, 85, 111], poly(phenyl) carbenes [92, 99], perylene [109], graphene nanoribbons [111], free base porphyrin [96, 116], and spiropyran [117] – transition metal clusters such”