BARC/PUB/2011/0152

 
 

Instability range of microsolvated multiply charged negative ions: Prediction from detachment energy of stable hydrated clusters

 
     
 
Author(s)

Pathak, A. K.; Samanta, A. K.; Maity, D. K.; Mukherjee, T.; Ghosh, S. K.

Source

Physical Review-E, 2011. Vol. 83 (2): pp. 021112.1-021112.6

ABSTRACT

We have presented a first-principle theory-based derivation of an exact expression for the solvent number dependent electron-detachment energy of a solvated species in the thermodynamic limit. We also propose a generalized equation bridging the electron detachment energies for small and infinitely large clusters, thus providing a newroute to calculate the ionization potential of a negatively charged ion from the electron-detachment energies of its stable hydrated clusters. Most importantly, it has the ability to predict the instability range of microhydrated anions. The calculated results for the ionization potential for a number of ions are found to be in good agreement with the available experimental results, and the predicted instability range for the doubly charged anions SO2− 4 and C2O2−4 is also consistent with experimental and ab initio results.

 
 
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