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This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation.

The exchange and self-interaction corrections are studied for the Thomas-Fermi model. Diamagnetic susceptibilities are calculated for various ions and the results are compared with SCF values and with experimental data. In addition, a Z-variation is introduced through an energy criterion. The analysis of numerical results shows an improvement when Z is varied

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