Theoretical Investigation for the Molecular Structure and Binding Energies of C6H6+-(H2O)n (n = 1- 5) Complexes

ABSTRACT. The geometrical parameters and binding energies of the benzene ion-water complex [C6H6+-(H2O)n (n = 1- 5)] have been investigated using ab initio (MP2) and density functional theory (DFT) with large basis sets. The harmonic vibrational frequen-cies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the binding energies. The predicted binding energy of 8.6 kcal/mol for C6H6+-H2O a