Unraveling the Origin of Symmetry Breaking in H₂ O@C₆₀ Endofullerene Through Quantum Computations.

ABSTRACT: We explore the origin of the anomalous splitting of the 1₀₁ levels reported experimentally for the H₂ O@C₆₀ endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We performed fully-coupled quantum computations within the multiconfiguration time-dependent Hartree approach employing a rigorous procedure to handle such computationally challenging problems. We introduce two competing physical models, and discuss the observed unconventional quantum patterns in terms of anisotropy in the interfullerene interactions, caused by the change in the off-center position of the encapsulated water molecules inside the cage or the uniaxial C₆₀ -cage distortion, arising from noncovalent bonding upon wat

SUBMITTER: Carrillo-Bohorquez O 

PROVIDER: S-EPMC9311847 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature