eprintid: 16083
rev_number: 22
userid: 1291
dir: disk0/00/01/60/83
datestamp: 2012-10-29 21:28:20
lastmod: 2021-06-12 22:55:36
status_changed: 2012-10-29 21:28:20
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Schofield, DP
creators_name: Jordan, KD
creators_email: 
creators_email: jordan@pitt.edu
creators_id: 
creators_id: JORDAN
title: Theoretical investigation of the electronically excited states of chlorine hydrate
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: 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
date_type: published
publication: Journal of Physical Chemistry A
volume: 111
number: 32
pagerange: 7690 - 7694
refereed: TRUE
issn: 1089-5639
centers: cen_other_molecularmatsim
id_number: 10.1021/jp073068a
pmid: 17645322
citation:   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     
document_url: http://d-scholarship-dev.library.pitt.edu/16083/1/licence.txt