Multiple surface intersections and strong nonadiabatic coupling effects between the D̃ 2E1u and Ẽ 2B2u states of C6H6
作者： M. Döscher , H. Köppel
DOI: 10.1016/S0301-0104(97)00228-0
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摘要: Abstract The multimode vibronic interactions between the D 2 E 1 u and Ẽ B excited states of benzene radical cation are investigated theoretically. In first order nuclear displacements four Jahn–Teller active (e g ) vibrational modes can couple two electronic states. Ab initio Green's function calculations including electron correlation effects have been carried out to determine pertinent inter-state coupling constants as well Jahn-Teller for state. After a slight readjustment some parameters diffuse shape corresponding photoelectron bands is reproduced by theory. Ensuing wave-packet dynamical reveal → population decay (internal conversion process) on timescale several fs. importance this ultrafast fragmentation dynamics electronically C 6 H + pointed out.
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