Conical intersections of three electronic states affect the ground state of radical species with little or no symmetry: pyrazolyl.
Conical intersections of three states of the same symmetry are located in the pyrazolyl radical using wave functions of approximately 40 million configuration state functions. The three-state intersection is found to be only approximately 3400 cm-1 above the minimum energy structure on the ground electronic state. It is suggested that many organic radicals may also exhibit this feature.
Matsika
Spiridoula
S
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA. smatsika@jhu.edu
Yarkony
David R
DR