Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376254 | Chemical Physics | 2008 | 6 Pages |
Abstract
The excited state dynamics in pyrrole-water clusters is investigated using restricted open-shell Kohn-Sham theory. While the isolated pyrrole molecule dissociates in the excited state, no dissociation is observed in the presence of water molecules. Instead an electron is transferred to water and moves as solvated electron between the water molecules. The results are compared to data obtained from other first-principles and ab initio calculations.
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Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Irmgard Frank, Konstantina Damianos,