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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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Detalhes bibliográficos
Publicado no:J Phys Chem A
Main Authors: Bloino, Julien, Biczysko, Malgorzata, Barone, Vincenzo
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha: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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