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Theoretical investigation of the electronically excited states of chlorine hydrate

Schofield, DP and Jordan, KD (2007) Theoretical investigation of the electronically excited states of chlorine hydrate. Journal of Physical Chemistry A, 111 (32). 7690 - 7694. ISSN 1089-5639

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As a step toward a first principles characterization of the optical properties of chlorine hydrate, we have calculated the electronic absorption spectrum of a chlorine molecule trapped in dodecahedral (H2O) 20 and hexakaidodecahedral (H2O)24 cages. For comparison, spectra were also calculated for an isolated Cl2 molecule as well as for selected Cl2(H2O)n, n ≤ 8, clusters cut out of the Cl2(H2O)2O cluster, allowing us to follow the evolution of the low-lying excited states with increasing number of surrounding water molecules. Although encapsulation of a chlorine molecule within the water cages has relatively little effect on its low-lying valence transitions, it does result in a large number of solvent-to-solute charge-transfer transitions at energies starting near 48 000 cm-1. © 2007 American Chemical Society.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Schofield, DP
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 16 August 2007
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 111
Number: 32
Page Range: 7690 - 7694
DOI or Unique Handle: 10.1021/jp073068a
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 17645322
Date Deposited: 29 Oct 2012 21:28
Last Modified: 22 Jun 2021 12:55


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