Theoretical Chemistry Accounts

, Volume 99, Issue 2, pp 95–99 | Cite as

The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

  • Jeremy N. Harvey
  • Massimiliano Aschi
  • Helmut Schwarz
  • Wolfram Koch
Regular article

Abstract.

The phenyl cation is known to have two low-energy minima, corresponding to 1A1 and 3B1 states, the first of which is more stable by ca. 25 kcal/mol. The minimum energy crossing point between these two surfaces, located at various levels including a hybrid method first described here, lies just above the minimum of the triplet, 0.12 kcal/mol at the CCSD(T)/cc-pVDZ//B3LYP/SV level, and there is significant spin-orbit coupling between the surfaces at this point. On the basis of these results, the lifetime of the triplet is expected to be very short.

Key words: Phenyl cation Minimum energy crossing points 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Jeremy N. Harvey
    • 1
  • Massimiliano Aschi
    • 1
  • Helmut Schwarz
    • 1
  • Wolfram Koch
    • 1
  1. 1.Institut für Organische Chemie der Technischen Universität Berlin, Strasse des 17. Juni 135, D-10623 Berlin, GermanyDE

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