Analysis of laser-induced fluorescence spectra of the (B)over-tilde((2)A '')-(X)over-tilde((2)A '') transition with calculated Franck-Condon factors of CH2CFO

Citation
M. Yamaguchi et al., Analysis of laser-induced fluorescence spectra of the (B)over-tilde((2)A '')-(X)over-tilde((2)A '') transition with calculated Franck-Condon factors of CH2CFO, CHEM P LETT, 298(1-3), 1998, pp. 93-100
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
298
Issue
1-3
Year of publication
1998
Pages
93 - 100
Database
ISI
SICI code
0009-2614(199812)298:1-3<93:AOLFSO>2.0.ZU;2-Q
Abstract
Geometry optimization and vibrational analysis of the ground and lowest thr ee excited states of the fluorovinoxy radical (CH2CFO) were performed by th e CASSCF method. Franck-Condon factors of the (B) over tilde-(X) over tilde transition were calculated and then subjected to the assignment of vibroni c 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 di splacement between normal coordinate systems of two states. The effect of C -C torsion on predissociation in the (B) over tilde state was studied with calculated potential energy curves along the coordinate. (C) 1998 Elsevier Science B.V. All rights reserved.