Abstract
The charge-transfer-to-solvent (CTTS) spectrum of an aqueous halide ion is examined via a fully molecular, quantum molecular dynamics, approach applied to a model of iodide. The properties of the solute ground and excited electronic states are analyzed with respect to their energies and approximate symmetries. The CTTS spectra are found to have a complex structure with several unresolved subbands, with an overall line shape resulting from the separate response of each subband to the field exerted by the solvent surrounding the ionic cavity. We find that each of the first few electronic states are under significant influence of the field created by the atomic halogen atom as well as both the attractive and repulsive forces due to the solvent
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