By Stuart A. Rice
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Extra resources for Advances in Chemical Physics (Volume 142)
Lefthanded) monomers and a dimer between heterocofigured (mixed left- and righthanded) molecules are not very large. Spectral differences in the IR are therefore quite small, whereas conformations of the two diastereomeric dimers can be easily told apart in microwave studies of chirality recognition . 32 martin a. suhm E. Unsaturated and Aromatic Alcohols The simplest unsaturated alcohol with sp3 -carbon OÀ ÀH is allyl alcohol (propenol). The monomer occurs in two energetically similar conformations in the gas phase [145, 240], which are both stabilized by intramolecular OÀ ÀH Á Á Áp interactions.
It remains to be seen whether a consistent picture can be achieved at the harmonic level or whether anharmonic contributions are important in the torsional subspace. In order to obtain robust conformational assignments from vibrational spectra without rotational resolution, it is important to predict reliable monomer frequency shifts between conformations. Harmonic B3LYP predictions were shown to correlate reasonably well with experiment , and simple rules based on repulsive and attractive intra-monomer interactions were developed.
Semiclassical techniques like the instanton approach  can be applied to tunneling splittings. Finally, one can exploit the close correspondence between the classical and the quantum treatment of a harmonic oscillator and treat the nuclear dynamics classically. From the classical trajectories, correlation functions can be extracted and transformed into spectra. The particular charm of this method rests in the option to carry out the dynamics on the fly, using Born–Oppenheimer or fictitious Car–Parrinello dynamics .