Design approach of a molecular nanotransmitter using quantum dynamics: A case study on ethane

We present a fully quantum-mechanical approach for the design of molecular energy nanotransmitters. To illustrate the implementation of this approach, a reduced-dimensionality model of the ethane molecule (C₂H₄), in which the two methyl (CH₃) groups are considered as coupled rigid rotors, is chosen as a tractable prototype. For relevant initial conditions, the multiconfigurational time-dependent Hartree (MCTDH) method is employed to simulate the quantum dynamics of rotational energy transmission between the two methyl groups. Our approach can be extendable to more complex nanomachines.