Solvent shift in water of π → π* transitions of the carbonyl group is evaluated making use of a recently proposed computational procedure for the continuum solvent model. Comparisons with the discrete model and with composite discrete-continuum procedures are performed.
On the ab initio evaluation of the solvent shift of electronic absorption spectra
CIMIRAGLIA, Renzo;
1981
Abstract
Solvent shift in water of π → π* transitions of the carbonyl group is evaluated making use of a recently proposed computational procedure for the continuum solvent model. Comparisons with the discrete model and with composite discrete-continuum procedures are performed.File in questo prodotto:
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