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Theoretica chimica acta

, Volume 36, Issue 4, pp 345–349 | Cite as

An ab initio study of the ground and excited states of p-benzoquinone

  • Melvyn H. Wood
Relationes

Abstract

The results of anab initio SCF calculation for the ground state and CI calculations for the excited states of p-benzoquinone are presented and discussed. A minimum basis set of Slater type orbitals was employed and the CI calculations were performed by considering single excitations from valence to virtual SCF molecular orbitals. The convergence of the calculated excitation energies is studied as a function of the number of orbitals used in the CI calculations. These calculations explain quite well the experimental results.

Key words

p-benzoquinone Excited states of p-benzoquinone 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Melvyn H. Wood
    • 1
  1. 1.Institut de ChimieUniversité Louis PasteurStrasbourgFrance

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