Computational Energy Spectra of the H2O@C70 Endofullerene.

Abstract

A water molecule confined inside the C70 fullerene wasquantum-mechanically described using a computational approachwithin the MCTDH framework. Such procedure involvesthe development of a full-dimensional coupled hamiltonian, with an exact kinetic energy operator, including allrotational, translational and vibrational degrees of freedomof the endofullerene system. In turn, through an effectivepairwise potential model, the ground and rotationally excitedstates of the encapsulated H2O inside the C70 cagewere calculated, and traced back to the isotropic case ofthe H2O@C60 endofullerene in order to understand the nature and physical origin of the symmetry breaking observedexperimentally in the latter system. Moreover, the computationalscheme used here allows to study the quantizationof the translational movement of the encapsulated watermolecule inside theC70fullerene, and to investigate theconfinement effects in the vibrational energy levels of theH2O@C70 system.