Calculation of the Bromine Nuclear Pseudoquadrupole Coupling Constant in the LiBr Molecule Using a Density-of-States Function Deduced from Overlap Integrals

Abstract

The total observed quadrupole-like coupling constant of a nucleus can be divided into several components,

$${\left( {eqQ/h} \right)_{apparent}} = {b_{tot}} = {b_q} + {b_{pq}} + \cdots $$

(1)

where the genuine quadrupole contribution b_q is proportional to the nuclear quadrupole moment Q and the pseudoquadrupole coupling constant b_pq is a magnetic polarizability, proportional to the square of the nuclear magnetic moment g_nβ_nI. Expressions for the various contributions to b_pq have been derived by Ramsey /1/. The other terms in the series (1), a review of the earlier work and estimates of the magnitude of b_pq have been published both for molecules /2,3/ and metals /4/.

As one of the authors (P.P.) received his introduction to Quantum Chemistry in the Uppsala group and both of us have benefitted from the Löwdin summer schools, it is a pleasure to dedicate this article to Professor Per-Olov Löwdin on the occasion of his 60th birthday.