By Stuart A. Rice
ISBN-10: 0470464992
ISBN-13: 9780470464991
The Advances in Chemical Physics sequence offers the innovative in each sector of the self-discipline and offers the sector with a discussion board for severe, authoritative reviews of advances. It presents a piece of writing framework that makes each one quantity a very good complement to complicated graduate sessions, with contributions from specialists worldwide and a convenient thesaurus for simple reference on new terminology. This sequence is a superb advisor for college kids and pros in chemical physics and actual chemistry, from academia, executive, and industries together with chemical substances, prescribed drugs, and polymers.
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Extra info for Advances in chemical physics. Vol. 142
Example text
The spectroscopic study of small alcohol clusters appears quite orthogonal to these constraints, because the systems are comparatively small, accurate spectra are required, and relatively few dimensions are expected to contribute to the dynamics. Nevertheless, simple pairwise additive empirical force fields [187] can be re-parameterized to become useful for spectroscopic purposes [72]. To avoid individual solutions for every alcohol system, transferable force fields are to be favored [188]. Given a good-quality force field, a range of classical and quantum nuclear dynamics techniques can be applied to extract the spectra (vide infra).
Substitution of both methyl groups by CF3 simplifies the isomer pattern, because the resulting hexafluoroisopropanol favors the nonchiral trans conformation [269]. Currently, we are investigating the influence of aliphatic chain length on the interaction of the CF3 group with the alcohol function in linear trifluoroalkanols and the resulting competition between intramolecular folding and intermolecular aggregation. H. Chlorinated Alcohols Chlorinated methanols are only metastable [271], like their fluorinated counterparts.
Comparison to direct absorption results can shed light onto the underlying mechanisms of the complex high-energy processes. Even the spectroscopy of strongly bound core electrons reveals some sensitivity to the hydrogen bond interaction in alcohols [186], but the sensitivity currently restricts the study to fairly large clusters. 20 martin a. suhm IV. COMPUTATIONAL METHODS Computational methods that assist the characterization of alcohol cluster dynamics are essential, numerous, and diverse. Here, we can only briefly mention some of them that turn out to be particularly useful for the analysis presented below.
Advances in chemical physics. Vol. 142 by Stuart A. Rice
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