CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute
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CHAPTER 8<br />
A Generalized Microscopic Theory of Photodetachment<br />
Energy of Electron for Finite size Solvated Anionic Cluster:<br />
A Step Towards Bulk<br />
8.1. Introduction<br />
During the last few decades, several attempts have been made to extract bulk<br />
properties of a chemical species in a solvent from the knowledge of the properties of the<br />
small size solvated cluster. Bulk properties like solubility and UV-Vis spectra in aqueous<br />
solution are successfully extracted from the results based on microhydration study and<br />
presented in the previous chapters. Recently, with the advent of the supersonic<br />
expansions and nozzle beam techniques, solvation in small size ion embedded clusters<br />
has been amenable to the experimental observation 7-10, 23-32 . These experiments provide<br />
molecular level information on microsolvation and dependence of the vertical detachment<br />
energy (VDE) and adiabatic detachment energy (ADE) on the number of solvent<br />
molecules. Computer simulation based investigations also provide useful information on<br />
the solvation of the cluster of finite size as well as the cluster having sufficiently large<br />
size 81 . However, in many cases, the exact form of the interaction potential is not known<br />
for the complex hetero cluster. Therefore, the calculation of the solvation energy for<br />
finite as well as infinite size clusters (bulk) becomes problematic. Although ab initio<br />
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