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
Titolo: | Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3]2+ as a case study |
Autori: | |
Data di pubblicazione: | 2014 |
Rivista: | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1039/c4dt02151g |
Handle: | http://hdl.handle.net/11384/83554 |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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