relation: http://d-scholarship-dev.library.pitt.edu/16216/
title: Theoretical study of the dipole-bound excited states of I<sup>-</sup>(H<inf>2</inf>O)<inf>4</inf>
creator: Vila, FD
creator: Jordan, KD
description: Photoexcitation of I-(H2O)n clusters can lead to charge transfer states with the excess electron localized on the water cluster, making these ideal systems for studying electron/water cluster dynamics. In the present study, the MP2 method is used to study the structure and infrared spectrum of the ground state of I-(H2O)4 and the CASPT2 method is used to characterize the low-lying electronically excited states of the complex. The calculated IR spectrum is in good agreement with experimental results, providing support for a crown-like structure of I-(H2O)4. The 21A excited state is predicted to be 29 meV below the ground state of the neutral cluster (at the geometry of the ground-state anion), and the vertical excitation energy for the 11A → 21A charge-transfer transition is calculated to be 4.60 eV, in good agreement with the experimental value of 4.5 eV. Potential energy curves for the relaxation of the photoexcited I-(H2O)4 cluster from the crown-like to the planar structure are presented.
date: 2002-02-21
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/16216/1/licence.txt
identifier:   Vila, FD and Jordan, KD  (2002) Theoretical study of the dipole-bound excited states of I<sup>-</sup>(H<inf>2</inf>O)<inf>4</inf>.  Journal of Physical Chemistry A, 106 (7).  1391 - 1397.  ISSN 1089-5639     
relation: 10.1021/jp013169n