Hannover 2003 – wissenschaftliches Programm

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MO: Molekülphysik

MO 4: Kleine molekulare Cluster

MO 4.3: Vortrag

Dienstag, 25. März 2003, 14:30–14:45, B 305

Determination of the intermolecular geometry of the phenol-methanol cluster — •Michael Schmitt, Christian Ratzer, Christoph Jacoby, and Arnim Westphal — Heinrich-Heine-Universität Düsseldorf, Institut für Physikalische Chemie, 40225 Düsseldorf

From the analysis of the rovibronic spectra of three isotopomers of the hydrogen bonded binary phenol-methanol cluster the inertial parameters have been calculated. The geometry of the hydrogen bond was determined from a nonlinear fit of the six intermolecular geometry parameters to the rotational constants of these isotopomers and was compared to the results of ab initio calculations. The resulting structure was found to depend critically upon the equilibrium between dispersive and dipole-dipole interactions. Using the subtorsional splittings and the torsion-rotation parameters, the reduced barrier height to internal rotation of the methyl group in the methanol moiety of the cluster could be determined in the S₀- and the S₁-state. The barrier was found to decrease slightly, what can be explained by the complexation of the methanolic OH-group.