ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We report the development of an ab initio scheme designed for the calculation of the electronic ground state and low-lying excited states of an atom or a molecule, perturbed by a weakly interacting environment of discrete, unpolarizable particles acting as a solvent. The model employs an ab initio partitioning ansatz that accounts for the effects of nonlocal exchange–overlap interactions between the solute and the solvent by means of a parametrized exchange–overlap operator and an effective metric in the pair-permutation, pair-additivity approximation, which is known to be valid in regions of small intermolecular overlap. Intramolecular perturbations like spin-orbit effects can be incorporated in the treatment. Due to its fast performance and built-in size-consistency, our model can be employed in the calculation of the electronic states of spectroscopically active fragments with many different settings of the environment. © 2000 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.480690
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