Rotational band contour analysis in REMPI and ZEKE spectroscopy: elucidating the structures of phenol center dot X (X=N-2, CO and Ar) complexes

Rotational band contour simulation has been applied to analyze partially re solved rovibronic bands in two-color (1+1') REMPI spectra of the phenol.N-2 , phenol.CO and phenol.Ar complexes. The rotational simulations are compare d with simulations generated using ab initio parameters to elucidate the st ructures adopted by the complexes. The simulations confirm the results of p revious REMPI and ZEKE studies which indicated that while the phenol.Ar com plex adopts a van der Waals structure, phenol.N-2 and phenol.CO adopt plana r hydrogen-bonding structures where the ligand binds to the OH group of the phenol moiety. In addition, we discuss recent progress towards rotational band contour analysis in ZEKE spectroscopy using the 'spectator model'. (C) 2000 Elsevier Science B.V. All rights reserved.