Raman spectra of aqueous uracil stacked dimer: First principle molecular dynamics simulation

Abstract

Raman spectra of aqueous uracil stacked dimer have been studied by employing density functional theory based molecular dynamics simulation together with the maximally localized Wannier functions. The unpolarized spectra are in a reasonable good agreement with the available experimental spectrum. The discrepancies are attributed to the used density functional approximation. Static quantum chemical calculations reveal that the coupling of the carbonyl stretching modes is significantly weaker than the one of the amide modes. The noncoincidence effect of the ring breathing mode is explained in terms of repulsive steric interactions.