Speaker
Description
In this poster I present two topics:
(1) A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity.
In the proposed approach the quantum treatment of the rotational and vibrational motion of the molecule can be formulated using arbitrary approximations. The cavity-induced changes in electronic structure are treated perturbatively, which allows using the existing polished tools of standard quantum chemistry for determining electronic molecular properties.
As a case study, the rovibrational polaritons and related thermodynamic properties of H$_2$O in an IR microcavity are computed for varying cavity parameters and applying various approximations to describe the molecular degrees of freedom.
(2) The consequences of enforcing permutational symmetry, as required by the Pauli principle (spin-statistical theorem), on the state space of molecular ensembles interacting with the quantized radiation mode of a cavity are discussed.
The Pauli-allowed collective states are obtained by means of group theory, i.e., by projecting the state space onto the appropriate irreducible representations of the permutation group of the indistinguishable molecules.
It is shown that with increasing number of molecules the ratio of Pauli-allowed collective states decreases very rapidly, bosonic states are more abundant than fermionic states, and the brightness of the Pauli-allowed state space increases(decreases) with increasing fine structure in the energy levels of the material ground(excited) state manifold.
Numerical results are shown for the realistic example of rovibrating H$_2$O molecules interacting with an infrared cavity mode.
