Vibrational-Rotational Effects on the Nuclear Magnetic Shielding Constant in the H₂, HD, and D₂ Molecules

Nuclear shielding theory is reviewed. General expressions are developed for the shielding using an extension of the Chan- Das formalism, including vibration and rotation. The James Coolidge wave functions by Kolos and Roothaan for H2 are employed. The electronic integrals for the diamagnetic part of the shielding are reduced to well-known functions. Flowcharts are presented to outline machine computation.