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. This journal is
Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study
Baiardi A.;Latouche C.;Bloino J.;Barone V.
2014-01-01
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. This journal isFile in questo prodotto:
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