Ionic and hydrophobic association in polar solvents, FGH and BP method

The solvation structures and free energies of association and dissociation of alkali halides such as NaCl, NaBr and NaI ion pairs in the mixtures of DMSO-MeOH through classical molecular dynamics technique have been reported in this work. The solvation structure and dynamics of magnesium chloride (Mg 2+ -Cl - ) ion-pair in water-ethanol mixtures have also been reported. Preferential solvation and association constants of 2-exo and 2-endo norbornyl chlorides in water-acetone mixtures are shown. The effect of urea and taurine osmolytes on hydrophobic interactions between hydrophobic molecules have also been studied. Salting-out of methane in the aqueous solutions of urea and sarcosine are reported in this thesis. In the second part of this thesis, we have given the details of Fourier Grid Hamiltonian method (FGH) to calculate the radiative transition parameters such as Einstein coefficients (A v" v' ), radiative lifetimes, electronic transition dipole moments (R e (x)), Franck-Condon factors (FCFs), r-Centroids and average internuclear separations. We have studied the performance of the back-propagation neural network to fit potential energy curves functions of the OH molecule from