Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution

0181388 - UFCH-W 20020052 RIV US eng J - Článek v odborném periodiku
Bradforth, S. E. - Jungwirth, Pavel
Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution.
Journal of Physical Chemistry A. Roč. 106, č. 6 (2002), s. 1286-1298. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: charge transfer to solvent * iodide * aqueous solvation
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.765, rok: 2002

A new computational approach for calculating charge-transfer-to-solvent (CTTS) states of anions in polar solvents is presented. This is applied to the prototypical aqueous iodide system when the anion is placed in the interior or at the gas-liquid intarface of a bulk water solution or hydrated in small gas phase clusters. The experimental vertical detachment energies and CTTS transition energies are quantitatively reproduced without any adjustable parameters.
Trvalý link: http://hdl.handle.net/11104/0001878