Spin—Rotation Interaction and Magnetic Shielding in Molecules

Abstract

Equations are derived relating the spin—rotation constants and magnetic shielding for any type of molecule. In general, the spin—rotation constants depend on the equilibrium nuclear positions and a second-order term involving the excited electronic states. The spin—rotation constants are interpreted by a localized theory in terms of the average excitation energy, average value of (1/r3), and the charge-bond order matrix of the associated LCAO—MO functions.