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Solvation of Electronically Excited I2^-

P. Maslen
J. Papanikolas
J. Faeder
R. Parson
S. O'Neil
Journal / Anthology

Journal of Chemical Physics
Year: 1994
Volume: 101
Issue: 7
Page range: 5731-5755

The interaction potentials between the six lowest electronic states of I2^- and an arbitrary discrete charge distribution are calculated approximately using a one-electron model. The model potentials are much easier to calculate than ab initio potentials, with the cost of a single energy point scaling linearly with the number of solvent molecules, enabling relatively large systems to be studied. Application of the model to simulation of electronically excited I2^- in liquids and CO2 clusters is discussed. In a preliminary application, solvent effects are approximated by a uniform electric field, the negative charge localizes so as to minimize the total potential energy. However, in a weak field the negative charge localizes in the opposite direction, maximizing the potential energy. Based on a study of the field-dependent potential surfaces, a solvent-transfer mechanism is proposed for the electronic relaxation of ^2Pg, 1/2I2^-, in contrast to the conventional view of relaxation via electron transfer.

*Science > Physics > Nuclear and Particle Physics