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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.

SUBMITTER: Baiardi A 

PROVIDER: S-EPMC4627507 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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

Baiardi Alberto A   Latouche Camille C   Bloino Julien J   Barone Vincenzo V  

Dalton transactions (Cambridge, England : 2003) 20141201 47

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. ...[more]

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