Download Theoretical Chemistry Accounts: New Century Issue by Bernd Artur Hess (auth.), Professor Christopher J. Cramer, PDF

By Bernd Artur Hess (auth.), Professor Christopher J. Cramer, Professor Donald G. Truhlar (eds.)

For the recent Century factor of the magazine "Theroretical Chemistry money owed" the advisory editors pointed out papers from the 1st century of theoretical chemistry and mentioned their significance for the 20th century with an eye fixed in the direction of the twenty-first century. Sixty-six such views are released within the New Century factor. To make this targeted assortment on hand to more youthful scientists for unique examining and re-reading of the unique courses, the writer made up our minds to reprint a unique version of the issue.

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Extra info for Theoretical Chemistry Accounts: New Century Issue

Sample text

Onsager's model to describe the behavior of molecules in liquids is put in the appropriate historical context of the evolution of chemistry. Some key aspects of the model that justify its success in the past decades are discussed, with emphasis on general features shared with many other good models we have in theoretical chemistry and that should be kept in mind for the development of further models: congruence with physical principles, simplicity and robustness. The present and future evolution of this model is briefty considered, with the aim of learning better from this example how to exploit our studies for the advancement of theoretical chemistry.

The most convenient shape is based on the van der Waa1s envelope of the molecule, modified by factors related to the finite size of the solvent molecules: the solvent excluding surface may be a first acceptable description. Today models adopt cavities with these irregular shapes. 2 The description of the solute The point-dipole approximation used by Onsager is not essential: higher multipale moments have been progressively included in the models with spherical or ellipsoidal shapes. Important progress has been the introduction of quantum mechanical descriptions of the solute.

There are few quotations of the original Onsager paper in this literature: as the model's so often applied, there is no reason to quote its source. As a sort of compensation there is the adjective "onsagerian", which has found use in some specialized literature. The model is still in use, and I quote here a recent remark as a bridge to pass from the examination of some aspects of the Onsager paper to more general considerations. Lombardi [11] recently remarked that there are important discrepancies between the dipole moments of molecules in their excited state obtained via solvatochromic shifts, as is normal practice, with respect to the more precise values derived from Stark effect measurements.

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