Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
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DOI: 10.1038/s41467-020-18211-3
Abstract: The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is essential to understand molecular mechanisms and for chemical characterization. The signals are usually assigned after harmonic normal mode analysis, even if molecular… read more here.
Keywords: protonated glycine; vibrational eigenfunctions; nuclear densities; quantum nuclear ... See more keywords