ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A model is presented for the electrostatic component of solvatochromic shifts in vertical electronic excitation energies. The model, which makes use of the mean-field approximation, combines quantum mechanics (QM) in the description of the solute molecule and molecular mechanics (MM) in the description of the solvent. The method is implemented at the multiconfigurational self-consistent field level. We present illustrative applications to the (n→π*)1 transitions of formaldehyde, acetaldehyde, and acetone in liquid water. The solvent shifts obtained compare well with other ab initio QM/MM calculations and when the electron correlation components are included with the experimental solvent shift, but differ from the results obtained with semiempirical QM/MM and continuum models. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1308283
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