<> "The repository administrator has not yet configured an RDF license."^^ . <> . . . "Theoretical investigation of the electronically excited states of chlorine hydrate"^^ . "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."^^ . "2007-08-16" . . "111" . "32" . . "Journal of Physical Chemistry A"^^ . . . "10895639" . . . . . . . . . . "KD"^^ . "Jordan"^^ . "KD Jordan"^^ . . "DP"^^ . "Schofield"^^ . "DP Schofield"^^ . . . . . . "Theoretical investigation of the electronically excited states of chlorine hydrate (Plain Text)"^^ . . . "licence.txt"^^ . . . "Theoretical investigation of the electronically excited states of chlorine hydrate (Other)"^^ . . . . . . "indexcodes.txt"^^ . . "HTML Summary of #16083 \n\nTheoretical investigation of the electronically excited states of chlorine hydrate\n\n" . "text/html" . .