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〉, 〈p 2〉, 〈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 H 2 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 -13×10-5a.u.