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Theoretical study of the dipole-bound excited states of I<sup>-</sup>(H<inf>2</inf>O)<inf>4</inf>

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

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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.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Vila, FD
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 21 February 2002
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 106
Number: 7
Page Range: 1391 - 1397
DOI or Unique Handle: 10.1021/jp013169n
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 12 Nov 2012 15:10
Last Modified: 22 Jun 2021 12:55


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