Download Advances in Chemical Physics, Vol.70 Part 1, Evolution of by Ilya Prigogine PDF

By Ilya Prigogine

A part of a chain dedicated to aiding the reader receive normal information regarding a wide selection of issues in chemical physics. Its goal is to give entire analyses of matters of curiosity and to motivate the expression of person issues of view.

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Extra info for Advances in Chemical Physics, Vol.70 Part 1, Evolution of Size Effects in Chemical Dynamics (Wiley 1988)

Example text

Nevertheless, it appears that the Dielectric continuum solvation models and COSMO 41 electrostatic accuracy is of the same magnitude as the presently achievable accuracy of DFT-COSMO calculations. Thus, for further improvement in the results of COSMO calculations more accurate quantum chemical levels appear to be warranted. Combinations of COSMO with second-order Mr perturbation theory (MP2) [72] have been reported [73,74], but despite the few available results there are no indications that MP2 might be more accurate for CSM calculations than is DFT.

The cavity construction in the original COSMO implementation in MOPAC93---called OLDCAV in our following discussion, according to the corresponding MOPAC keyword--starts with a union of spheres of radius R~ + R~olv for all atoms ~. Then each sphere is triangulated, but in contrast to GEPOL, we start from a regular icosahedron with 20 triangles as an initial triangular grid. Then we use two different refinement steps. The first is the addition of the triangle edge-midpoints as new vertices. This increases the number of triangles by a factor of four, as in GEPOL.

This "COSMO for realistic solvation" (COSMO-RS) model will be described in the remainder of this book. " Let us try to understand this by the following virtual experiment, in which we consider a liquid mixture of molecules. In all the figures in this chapter we just take a mixture of water and CO2 as a simple example. Step 1: The first step of the experiment is to bring all molecules to the north pole. This means to perform a COSMO calculation with e = oc for each molecule, or more precisely for each type of molecules.

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