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| Titel: |
Localization methods for distributed polarizabilities |
| Auteur: |
Sueur, C. Ruth Le Stone, Anthony J. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 83 (1994) nr. 2 pagina's 293-307 |
| Jaar: |
1994-10-10 |
| Inhoud: |
The response of a molecule to external electric fields can be described in terms of distributed polarizabilities. Such polarizabilities include both local and non-local effects. Methods of transforming the non-local polarizabilities into local ones are explored in this paper. Such transformations have to satisfy certain restrictions. The results for saturated and conjugated hydrocarbons suggest that full localization is not satisfactory, but that a scheme in which some charge-flow polarizabilities are retained gives values that are reasonably transferable between molecules. The paper also suggests how a transferable polarizability scheme may be developed for other kinds of molecules. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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