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Baiardi, A., Latouche, C., Bloino, J. & Barone, V. (2014) Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study. Dalton Transactions (Cambridge, England : 2003), 43 17610–17614.
Added by: Richard Baschera (2016-09-27 07:35:11) Last edited by: Richard Baschera (2016-12-07 15:49:48) |
| Type de référence: Article DOI: 10.1039/c4dt02151g Numéro d'identification (ISBN etc.): 1477-9234 Clé BibTeX: Baiardi2014 Voir tous les détails bibliographiques  |
Catégories: HORSIMN Créateurs: Baiardi, Barone, Bloino, Latouche Collection: Dalton Transactions (Cambridge, England : 2003) |
Consultations : 1/821
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| Liens URLs http://pubs.rsc.or ... ov/pubmed/25207752 |
| Résumé |
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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.
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