relation: http://d-scholarship-dev.library.pitt.edu/16083/
title: Theoretical investigation of the electronically excited states of chlorine hydrate
creator: Schofield, DP
creator: Jordan, KD
description: 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.
date: 2007-08-16
type: Article
type: PeerReviewed
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/16083/1/licence.txt
identifier:   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     
relation: 10.1021/jp073068a