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Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism and Raman Optical Activity

The aim of this paper is twofold. First, we want to report the extension of our virtual multifrequency spectrometer (VMS) to anharmonic intensities for Raman Optical Activity (ROA) with the full inclusion of first- and second-order resonances for both frequencies and intensities in the framework of...

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Détails bibliographiques
Publié dans:J Phys Chem A
Auteurs principaux: Bloino, Julien, Biczysko, Malgorzata, Barone, Vincenzo
Format: Artigo
Langue:Inglês
Publié: 2015
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Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5612400/
https://ncbi.nlm.nih.gov/pubmed/26580121
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.5b10067
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