Noble Gas Monoxides Stabilized in a Dipolar Cavity: A Theoretical Study

Encouraged by our previous theoretical results that indicated the stabilization of the HeO unit inside the ferroelectric cavity composed of two parallel LiF dipoles, we have now undertaken the theoretical study for the related noble gas systems, (NgO)(MF)(2), Ng = Ar, Kr, Xe, M = Li, Na, K. The computational results indicate that all such molecules constitute local minima, which are protected by sizable energy barriers especially for M = Li, Na, and thus these systems might constitute interesting synthetic targets at low temperatures.