Unraveling the Origin of Symmetry Breaking in H2O@C60 Endofullerene Through Quantum Computations
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200034
Abstract: Abstract We explore the origin of the anomalous splitting of the 101 levels reported experimentally for the H2O@C60 endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We… read more here.
Keywords: quantum; h2o c60; c60 endofullerene; symmetry breaking ... See more keywords
Proton dynamics in a single H2O confined in a Buckyball
Sign Up to like & getrecommendations! Published in 2021 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2021.103287
Abstract: Abstract Using a density functional theory approach with the B3LYP and PBE0 functionals and the 6-G31(d,p) basic set, we simulate the partial vibrational spectra of isolated H2O and C60 molecules, of a periodic H2O structure… read more here.
Keywords: single h2o; proton dynamics; h2o; dynamics single ... See more keywords