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| - Calculation of UV/Vis Spectra in Solution
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| Abstract
| - The adequate treatment of solvation effects in the calculation ofUV/vis spectra is a complicated task and ageneral solution of this problem is still outstanding. Continuumsolvation models like COSMO at least allowone to take into account a large part of the different solvent effectson electronic excitations, if the dielectricscreening is properly implemented within the CI part of the underlyingMO program. A comprehensivedevelopment of the respective theory is given. This ends up in arather simple result, and it turns out thatmost of the former approaches to the problem have been in severe error.Geometry changes of the solute indifferent solvents have been taken into account for the first time andappear to be of considerable importance.A few example applications of a COSMO-MOPAC implementation arepresented.
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