Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study

Abstract

Herein we present a new and promising approach for the high-resolution modeling of vibrational resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular systems containing transition metals.