Ontology highlight
ABSTRACT:
SUBMITTER: Aieta C
PROVIDER: S-EPMC7455743 | biostudies-literature | 2020 Aug
REPOSITORIES: biostudies-literature
Nature communications 20200828 1
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 vibrations are known to be anharmonic. Here we obtain the quantum anharmonic vibrational eigenfunctions of the 11-atom protonated glycine molecule and we calculate the density distribution of its nuclei and its geometry parameters, for b ...[more]