Molecular Properties Which Depend on the Square of the Electronic Coordinates; H2 and NNO

Abstract

Relationships betwen the diamagnetic susceptibility, diamagnetic anisotropy, rotational magnetic moment, molecular quadrupole moment, and computed expectation values of 〈r²〉, 〈p²〉, 〈z²〉 for linear closed‐shell molecules are given. A promising way of obtaining molecular quadrupole moments by combining theory and experiment is pointed out. Applications are made to H₂ and N₂O. New results are that the sign of the rotational g factor for N₂O is negative and the diamagnetic anisotropy of this molecule is −13×10⁻⁵ a.u.