The electronic structure of the dipolar atomic state in a centrosymmetric environment

Abstract

A point polarizable atom model calculation predicts that a linear symmetric triatomic system will undergo a transition to a dipolar state at small internuclear separations. For the BeLiBe system, this is confirmed by ab initio quantum chemistry computations. The point polarizable atom calculation is readily generalizable to any centrosymmetric system which is similarly predicted to undergo a transition to a dipolar state at sufficiently small interatomic spacings. The need to apply external probing fields to derive information about any system shows that symmetry based quantum mechanical arguments against dipolar states in centrosymmetric systems are not necessarily valid. These quantum arguments become less significant as the number of atoms in the system increases and do not apply to an infinite system; this is a manifestation of the correspondence principle.