Encapsulation of a Water Molecule inside C₆₀ Fullerene: The Impact of Confinement on Quantum Features.

ABSTRACT: We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational-rotational-vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy levels are reported for a water molecule inside C₆₀ fullerene by means of such a systematic approach that includes all nine degrees of freedom of H₂O@C₆₀ and does not consider restrictions above them. The potential energy operator is represented as a sum of natural potentials employing the n-mode expansion, along with the exact kinetic energy operator, by introducing a set of Radau internal coordinates for the H₂O molecule. On th

SUBMITTER: Carrillo-Bohorquez O 

PROVIDER: S-EPMC8444341 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature