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Theoretical studies on quinones I. The structure of p-benzoquinone and two of its excited triplet states

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Abstract

Ab initio calculations on the ground and two excited triplet states (3B1g and 3B1u) of p-benzoquinone are described. The geometries of the three states were fully optimised at the SCF level using the 3-21G basis set. For the excited states, both D2h and C2v geometries were investigated. Comparison was made between UHF and ROHF levels of theory.

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Author notes

  1. John R. Ball

    Present address: Computing Laboratory, University of St Andrews, St Andrews, Fife, Scotland KY16 9SX, UK

Authors and Affiliations

  1. Research Project of the National Foundation for Cancer Research, Department of Chemistry, University of St Andrews, St Andrews, Fife, Scotland KY16 9ST, UK

    John R. Ball & Colin Thomson

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  1. John R. Ball
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  2. Colin Thomson
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Ball, J.R., Thomson, C. Theoretical studies on quinones I. The structure of p-benzoquinone and two of its excited triplet states. Theoret. Chim. Acta 74, 195–208 (1988). https://doi.org/10.1007/BF00527143

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  • DOI: https://doi.org/10.1007/BF00527143

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