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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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DOI

10.1007/bf01562917

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1432-2234

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A comparison of singlet and triplet states for one

Authors: Shawn Horn Felix Plasser Thomas Müller Florian Libisch Joachim Burgdörfer Hans Lischka
Publish Date: 2014/06/15
Volume: 133, Issue: 8, Pages: 1511-
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Abstract

This study examines the radical nature and spin symmetry of the ground state of the quasilinear acene and twodimensional periacene series For this purpose highlevel ab initio calculations have been performed using the multireference averaged quadratic coupled cluster theory and the COLUMBUS program package A reference space consisting of restricted and complete active spaces is taken for the πconjugated space correlating 16 electrons with 16 orbitals with the most pronounced openshell character for the acenes and a complete activespace reference approach with eight electrons in eight orbitals for the periacenes This reference space is used to construct the total configuration space by means of single and double excitations By comparison with more extended calculations it is shown that a focus on the π space with a 631G basis set is sufficient to describe the major features of the electronic character of these compounds The present findings suggest that the ground state is a singlet for the smaller members of these series but that for the larger ones singlet and triplet states are quasidegenerate Both the acenes and periacenes exhibit significant polyradical character beyond the traditional diradicalThis work was supported by the National Science Foundation under Project No CHE1213263 by the Austrian Science Fund SFB F41 ViCoM and Project P20893N19 and the Robert A Welch Foundation under Grant No D0005 Shawn Horn is funded by a research fellowship at Texas Tech University Computer time at the Vienna Scientific Cluster Project Nos 70151 and 70376 and by the Chemistry Computational Cluster of Texas Tech University is gratefully acknowledged

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