Author/Authors :
Yamaguchi، نويسنده , , Makoto and Furubayashi، نويسنده , , Masashi and Inomata، نويسنده , , Satoshi and Washida، نويسنده , , Nobuaki، نويسنده ,
Abstract :
Geometry optimization and vibrational analysis of the ground and lowest three excited states of the fluorovinoxy radical (CH2CFO) were performed by the CASSCF method. Franck–Condon factors of the B̃–X̃ transition were calculated and then subjected to the assignment of vibronic bands in laser-induced fluorescence spectra. The calculated Franck–Condon factors satisfactorily reproduced the measured fluorescence excitation and dispersed fluorescence spectra after a small correction of the relative displacement between normal coordinate systems of two states. The effect of C–C torsion on predissociation in the B̃ state was studied with calculated potential energy curves along the coordinate.
