Inner-shell ionization, internal conversion and Auger processes should be expected to leave the molecule with a very high positive charge.
A Br (H
2O)
- ion was used as a hydrogen bonding system, and the electronic structure of the Br (H
2O)
n+ ion produced after the inner-shell vacancy was calculated using an
ab initio MO method. The distribution of the highly positive charges over all atoms in the ion was obtained. The repulsion energies between Br
m+ and H
2O
(n-m)+ were evaluated by the Coulomb repulsion among the positive atoms (Coulomb explosion model) and compared with those theoretically obtained by the use of the potential energy curve of the Br (H
2O)
n+ ion.
With an increase in the positive charge
n, Coulomb explosion model was found to be well applicable to the decomposition of the Br (H
2O)
n+ ion.
The most abundant Br
n+ ion, which will be produced after the inner-shell vacancy of Br (H
2O)
-, was estimated to be Br
3+ by the use of the experimental data on the charge distribution of Br
n+ following the X-ray irradiation.
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