Calculation of UV/Vis Spectra in Solution
Received: March 2, 1995 In Final Form: July 20, 1995 Abstract: The adequate treatment of solvation effects in the calculation of
UV/vis spectra is a complicated task and a
general solution of this problem is still outstanding. Continuum
solvation models like COSMO at least allow
one to take into account a large part of the different solvent effects
on electronic excitations, if the dielectric
screening is properly implemented within the CI part of the underlying
MO program. A comprehensive
development of the respective theory is given. This ends up in a
rather simple result, and it turns out that
most of the former approaches to the problem have been in severe error.
Geometry changes of the solute in
different solvents have been taken into account for the first time and
appear to be of considerable importance.
A few example applications of a COSMO-MOPAC implementation are
presented.
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