Journal
JOURNAL OF CHEMICAL SCIENCES
Volume 117, Issue 5, Pages 583-589Publisher
INDIAN ACAD SCIENCES
DOI: 10.1007/BF02708365
Keywords
chemical potential; hardness; nuclear reactivity indices; regional DFT; C-PCM solvation model
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It has been shown recently, how the coupling between electronic degrees of freedom and vibrational modes is reflected in the properties of molecules. The necessary derivatives have been analyzed and their thermodynamic relations were demonstrated. This present work is focused on the analysis of a molecular system, under the influence of C-PCM induced solvent effect. The analysis is based on reactivity indices derived from DFT. The shift of frequency for diatomic molecules has been obtained. It has been identified as chemical force effect. The role of nuclear reactivity indices has been emphasized. This concept has been extended to obtain regional chemical potential values within C-PCM model for polyatomic molecules.
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