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


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Article Info

DATE

1998-04

AUTHORS

Jeremy N. Harvey, Massimiliano Aschi, Helmut Schwarz, Wolfram Koch

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. More... »

PAGES

95-99

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s002140050309

DOI

http://dx.doi.org/10.1007/s002140050309

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1014247727


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