Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

Journal of Molecular Structure

Volumn 1009, Issue , 2012, Pages 74-82

  Biczysko, Malgorzata ^a   Bloino, Julien ^b   Carnimeo, Ivan ^b   Panek, Paweł ^c   Barone, Vincenzo ^b  

^a CENTER FOR NANOTECHNOLOGY INNOVATION NEST   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c UNIVERSITY OF WROC AW   (Poland)

Author keywords

Anharmonicity; Computational spectroscopy; DFT; IR intensities; Vibrational spectroscopy; VPT2

Indexed keywords

ANHARMONICITIES; COMPUTATIONAL SPECTROSCOPY; DFT; IR INTENSITIES; VPT2;

VIBRATIONAL SPECTRA; VIBRATIONAL SPECTROSCOPY;

AMINO ACIDS;

EID: 84856960342     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.10.012     Document Type: Article

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