Abstract
Abstract Rotational band contour simulation has been applied to analyze partially resolved rovibronic bands in two-color (1+1′) REMPI spectra of the phenol·N 2 , phenol·CO and phenol·Ar complexes. The rotational simulations are compared with simulations generated using ab initio parameters to elucidate the structures adopted by the complexes. The simulations confirm the results of previous REMPI and ZEKE studies which indicated that while the phenol·Ar complex adopts a van der Waals structure, phenol·N 2 and phenol·CO adopt planar 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’.
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