Partitioning of the interaction-induced polarizability of molecules in helium environments

摘要

In this study, we analyze the correspondence between the spatial confinement represented by the real chemical environment in the form of helium clusters and by the repulsive analytical potential. In doing so, we perform a decomposition of the interaction-induced polarizability of the LiH and HF molecules in various helium environments into electrostatic, exchange, repulsion and polarization contributions. The obtained results show that in the low and medium orbital compression region the behavior of the repulsion contribution to the interaction-induced polarizability of LiH and HF embedded in helium environments is in line with the behavior of the total polarizability of molecules entrapped within the repulsive confining potential.