Abstract
Ab initio GAUSSIAN 80 calculations with two different basis sets (STO-3G and 4–31 G*) were performed on hydrogen bonded cresol isomers for comparison with experimental data from free jet fluorescence excitation spectroscopy. Form-cresol, the calculated barriers for hindered internal rotation of the OH-group and the CH3-group are in good agreement with experiment. The calculations show the trans-linear configuration ofp-cresol·B-clusters (B = H2O, CH3OH) to be more stable than the all-planar configuration. This agrees with CI calculations and microwave spectroscopic investigations of the water dimer. Calculations of both the intermolecular stretch and bend frequencies ofp-cresol·B-clusters show little dependence on the all-planar or trans-linear configuration but a strong dependence on the choice of the basis set. With the minimal basis set STO-3G, the vibrational energies are generally too high. The agreement between the calculated vibrational frequencies from the 4–31 G* basis set and the experimental values is fair.
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Pohl, M., Kleinermanns, K. Ab initio SCF calculations on hydrogen bonded cresol isomers. Z Phys D - Atoms, Molecules and Clusters 8, 385–392 (1988). https://doi.org/10.1007/BF01437106
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DOI: https://doi.org/10.1007/BF01437106